MMsINC Database Search


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MMsINC code: MMs00915042

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)c2occc2)cc1

InChI:

InChI=1/C21H16ClNO3/c22-15-7-9-16(10-8-15)25-13-11-23-14-18(17-4-1-2-5-19(17)23)21(24)20-6-3-12-26-20/h1-10,12,14H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6986 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -5.97218	SlogP: 5.4641	Reactive groups: 0

Topological Properties
Globularity: 0.0819602	Sterimol/B1: 2.51843	Sterimol/B2: 3.76365	Sterimol/B3: 4.2899
Sterimol/B4: 10.2622	Sterimol/L: 17.2093

Surface and Volume Properties
Accessible surface: 625.788	Positive charged surface: 295.286	Negative charged surface: 324.658	Volume: 340
Hydrophobic surface: 575.588	Hydrophilic surface: 50.2

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.