MMsINC Database Search


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MMsINC code: MMs01080201

Type: Neutral
Formula: C₂₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCc1ccccc1)=O

InChI:

InChI=1/C23H16ClNO2/c24-18-12-10-17(11-13-18)22-14-20(19-8-4-5-9-21(19)25-22)23(26)27-15-16-6-2-1-3-7-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.567 kcal/mol

Physical Properties
Molecular Weight: 373.839 g/mol	logS: -7.25252	SlogP: 6.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0436917	Sterimol/B1: 3.59876	Sterimol/B2: 3.77223	Sterimol/B3: 7.54596
Sterimol/B4: 7.87594	Sterimol/L: 15.233

Surface and Volume Properties
Accessible surface: 646.492	Positive charged surface: 307.692	Negative charged surface: 328.022	Volume: 351.75
Hydrophobic surface: 593.163	Hydrophilic surface: 53.329

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.