MMsINC Database Search


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MMsINC code: MMs02696303

Type: Neutral
Formula: C₂₀H₁₅ClO₃

SMILES:

Clc1ccccc1OCC(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C20H15ClO3/c21-18-8-4-5-9-19(18)23-14-20(22)24-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.642 kcal/mol

Physical Properties
Molecular Weight: 338.79 g/mol	logS: -6.73643	SlogP: 4.9914	Reactive groups: 0

Topological Properties
Globularity: 0.0293406	Sterimol/B1: 3.55214	Sterimol/B2: 3.71997	Sterimol/B3: 3.87667
Sterimol/B4: 4.77913	Sterimol/L: 20.4153

Surface and Volume Properties
Accessible surface: 605.446	Positive charged surface: 284.655	Negative charged surface: 310.511	Volume: 316.5
Hydrophobic surface: 564.435	Hydrophilic surface: 41.011

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.