MMsINC Database Search


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MMsINC code: MMs00170117

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C16H12ClNO3/c17-13-6-2-1-5-12(13)14-7-8-15(21-14)16(19)18-10-11-4-3-9-20-11/h1-9H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7515 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -5.93152	SlogP: 4.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0544167	Sterimol/B1: 2.51072	Sterimol/B2: 3.64712	Sterimol/B3: 4.88449
Sterimol/B4: 6.34322	Sterimol/L: 14.8453

Surface and Volume Properties
Accessible surface: 540.123	Positive charged surface: 260.663	Negative charged surface: 279.461	Volume: 273.625
Hydrophobic surface: 468.458	Hydrophilic surface: 71.665

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