MMsINC Database Search


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MMsINC code: MMs02100005

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)C=1COc2c(C=1)cccc2

InChI:

InChI=1/C17H14ClNO2/c18-15-7-5-12(6-8-15)10-19-17(20)14-9-13-3-1-2-4-16(13)21-11-14/h1-9H,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.509 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.74783	SlogP: 3.6986	Reactive groups: 0

Topological Properties
Globularity: 0.046549	Sterimol/B1: 3.52314	Sterimol/B2: 3.89125	Sterimol/B3: 4.15161
Sterimol/B4: 4.5012	Sterimol/L: 17.644

Surface and Volume Properties
Accessible surface: 541.899	Positive charged surface: 277.488	Negative charged surface: 264.411	Volume: 278.25
Hydrophobic surface: 473.843	Hydrophilic surface: 68.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.