MMsINC Database Search


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MMsINC code: MMs00992898

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccccc1Cn1c(ccc1C(OC)=O)-c1occc1

InChI:

InChI=1/C17H14ClNO3/c1-21-17(20)15-9-8-14(16-7-4-10-22-16)19(15)11-12-5-2-3-6-13(12)18/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.256 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.72158	SlogP: 4.5028	Reactive groups: 0

Topological Properties
Globularity: 0.146873	Sterimol/B1: 2.90658	Sterimol/B2: 3.8551	Sterimol/B3: 4.22847
Sterimol/B4: 7.04364	Sterimol/L: 13.3837

Surface and Volume Properties
Accessible surface: 499.968	Positive charged surface: 280.076	Negative charged surface: 219.892	Volume: 286
Hydrophobic surface: 447.12	Hydrophilic surface: 52.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.