MMsINC Database Search


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MMsINC code: MMs00696065

Type: Neutral
Formula: C₂₁H₁₇ClO₃

SMILES:

Clc1ccccc1OCC(Oc1ccc(cc1)-c1ccc(cc1)C)=O

InChI:

InChI=1/C21H17ClO3/c1-15-6-8-16(9-7-15)17-10-12-18(13-11-17)25-21(23)14-24-20-5-3-2-4-19(20)22/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.306 kcal/mol

Physical Properties
Molecular Weight: 352.817 g/mol	logS: -7.21035	SlogP: 5.29982	Reactive groups: 0

Topological Properties
Globularity: 0.0256866	Sterimol/B1: 3.63237	Sterimol/B2: 3.77591	Sterimol/B3: 3.7981
Sterimol/B4: 4.91691	Sterimol/L: 21.3957

Surface and Volume Properties
Accessible surface: 635.055	Positive charged surface: 310.58	Negative charged surface: 313.913	Volume: 335
Hydrophobic surface: 596.256	Hydrophilic surface: 38.799

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.