MMsINC Database Search


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MMsINC code: MMs00644826

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1cc(ccc1C)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H16ClNO/c1-12-6-7-14(10-16(12)18)17(20)19-9-8-13-4-2-3-5-15(13)11-19/h2-7,10H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1243 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.27155	SlogP: 4.11329	Reactive groups: 0

Topological Properties
Globularity: 0.103381	Sterimol/B1: 3.82445	Sterimol/B2: 4.01217	Sterimol/B3: 4.21488
Sterimol/B4: 6.12867	Sterimol/L: 13.9779

Surface and Volume Properties
Accessible surface: 508.271	Positive charged surface: 277.543	Negative charged surface: 230.728	Volume: 274.375
Hydrophobic surface: 475.219	Hydrophilic surface: 33.052

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.