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PUBCHEM-ZINC02982753

MMsINC code: MMs02974056

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C20H19ClN2O4/c1-12-3-7-15(8-4-12)18(24)23-17(19(25)22-13(2)20(26)27)11-14-5-9-16(21)10-6-14/h3-11,13H,1-2H3,(H,22,25)(H,23,24)(H,26,27)/p-1/b17-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -5.83456	SlogP: 1.67392	Reactive groups: 0

Topological Properties
Globularity: 0.0771343	Sterimol/B1: 3.75146	Sterimol/B2: 4.12858	Sterimol/B3: 4.13566
Sterimol/B4: 6.72446	Sterimol/L: 18.6163

Surface and Volume Properties
Accessible surface: 642.355	Positive charged surface: 316.52	Negative charged surface: 325.835	Volume: 353.625
Hydrophobic surface: 497.043	Hydrophilic surface: 145.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02974055
PUBCHEM-ZINC02982753