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PUBCHEM-ZINC05905167

MMsINC code: MMs03437994

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₃-

SMILES:

Clc1ccc(cc1)CC(NC(=O)Nc1c2c(ccc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C20H17ClN2O3/c21-15-10-8-13(9-11-15)12-18(19(24)25)23-20(26)22-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18H,12H2,(H,24,25)(H2,22,23,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6077 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.812 g/mol	logS: -6.12602	SlogP: 2.97587	Reactive groups: 0

Topological Properties
Globularity: 0.0837678	Sterimol/B1: 3.34001	Sterimol/B2: 3.9477	Sterimol/B3: 5.1464
Sterimol/B4: 7.59563	Sterimol/L: 14.5294

Surface and Volume Properties
Accessible surface: 604.328	Positive charged surface: 277.32	Negative charged surface: 315.52	Volume: 337
Hydrophobic surface: 483.655	Hydrophilic surface: 120.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03437993
PUBCHEM-ZINC05905167