MMsINC Database Search


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MMsINC code: MMs01244492

Type: Neutral
Formula: C₂₅H₂₁ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1CCC)c1ccccc1

InChI:

InChI=1/C25H21ClO3/c1-2-6-19-13-22-21(18-7-4-3-5-8-18)14-25(27)29-24(22)15-23(19)28-16-17-9-11-20(26)12-10-17/h3-5,7-15H,2,6,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.26 kcal/mol

Physical Properties
Molecular Weight: 404.893 g/mol	logS: -8.29197	SlogP: 6.30586	Reactive groups: 0

Topological Properties
Globularity: 0.0611082	Sterimol/B1: 2.02983	Sterimol/B2: 3.18302	Sterimol/B3: 4.17059
Sterimol/B4: 10.5807	Sterimol/L: 19.2473

Surface and Volume Properties
Accessible surface: 685.495	Positive charged surface: 363.108	Negative charged surface: 322.386	Volume: 385.875
Hydrophobic surface: 591.512	Hydrophilic surface: 93.983

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.