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MMsINC code: MMs02105717

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2c(N(C=C(c3ccccc3C(O)=O)C2=O)C)cc1

InChI:

InChI=1/C17H12ClNO3/c1-19-9-14(11-4-2-3-5-12(11)17(21)22)16(20)13-8-10(18)6-7-15(13)19/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8532 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.51979	SlogP: 3.7118	Reactive groups: 1

Topological Properties
Globularity: 0.149894	Sterimol/B1: 2.20292	Sterimol/B2: 3.43874	Sterimol/B3: 4.7211
Sterimol/B4: 7.67998	Sterimol/L: 14.3584

Surface and Volume Properties
Accessible surface: 516.659	Positive charged surface: 270.838	Negative charged surface: 245.822	Volume: 278.25
Hydrophobic surface: 413.778	Hydrophilic surface: 102.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02105718
KEYORGANICS-ZINC01399805