MMsINC Database Search


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MMsINC code: MMs00618003

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1ccccc1C(Oc1cc(N2C(=O)CCC2=O)ccc1)=O

InChI:

InChI=1/C17H12ClNO4/c18-14-7-2-1-6-13(14)17(22)23-12-5-3-4-11(10-12)19-15(20)8-9-16(19)21/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4278 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -4.62932	SlogP: 3.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0771534	Sterimol/B1: 2.45692	Sterimol/B2: 3.36448	Sterimol/B3: 6.1128
Sterimol/B4: 6.54952	Sterimol/L: 16.2856

Surface and Volume Properties
Accessible surface: 551.893	Positive charged surface: 272.711	Negative charged surface: 279.182	Volume: 287.25
Hydrophobic surface: 450.504	Hydrophilic surface: 101.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.