MMsINC Database Search


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MMsINC code: MMs00588740

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

ClC=1CC2C(CC=1)C(=O)N(c1ccccc1O)C2=O

InChI:

InChI=1/C14H12ClNO3/c15-8-5-6-9-10(7-8)14(19)16(13(9)18)11-3-1-2-4-12(11)17/h1-5,9-10,17H,6-7H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7325 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -2.41747	SlogP: 2.5232	Reactive groups: 0

Topological Properties
Globularity: 0.132517	Sterimol/B1: 2.46788	Sterimol/B2: 3.43505	Sterimol/B3: 4.87469
Sterimol/B4: 5.68785	Sterimol/L: 13.9095

Surface and Volume Properties
Accessible surface: 462.471	Positive charged surface: 224.324	Negative charged surface: 238.147	Volume: 240.25
Hydrophobic surface: 345.57	Hydrophilic surface: 116.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.