MMsINC Database Search


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MMsINC code: MMs00554517

Type: Ionized
Formula: C₁₉H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)c1n(c2c(cccc2)c1C(=O)[O-])CC=C

InChI:

InChI=1/C19H14ClNO3/c1-2-11-21-15-6-4-3-5-14(15)16(19(23)24)17(21)18(22)12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9089 kcal/mol

Physical Properties
Molecular Weight: 338.77 g/mol	logS: -5.25489	SlogP: 3.3416	Reactive groups: 0

Topological Properties
Globularity: 0.104187	Sterimol/B1: 2.13573	Sterimol/B2: 3.63408	Sterimol/B3: 3.99875
Sterimol/B4: 9.05724	Sterimol/L: 15.3118

Surface and Volume Properties
Accessible surface: 547.576	Positive charged surface: 239.363	Negative charged surface: 303.468	Volume: 312
Hydrophobic surface: 411.021	Hydrophilic surface: 136.555

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

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:

MMs00554516
CHEMBLOCK-ZINC04498287