MMsINC Database Search


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MMsINC code: MMs02689318

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc(C)c(cc1)C(OCC)=O

InChI:

InChI=1/C15H14ClNO2/c1-3-19-15(18)13-8-9-14(17-10(13)2)11-4-6-12(16)7-5-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8875 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.27854	SlogP: 3.88712	Reactive groups: 0

Topological Properties
Globularity: 0.00946214	Sterimol/B1: 2.42231	Sterimol/B2: 2.59635	Sterimol/B3: 2.652
Sterimol/B4: 6.42425	Sterimol/L: 17.7752

Surface and Volume Properties
Accessible surface: 510.111	Positive charged surface: 280.003	Negative charged surface: 225.23	Volume: 261.5
Hydrophobic surface: 449.858	Hydrophilic surface: 60.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.