MMsINC Database Search


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MMsINC code: MMs02091442

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1ccccc1C=1C(Oc2c(ccc(OCC)c2)C=1C)=O

InChI:

InChI=1/C18H15ClO3/c1-3-21-12-8-9-13-11(2)17(18(20)22-16(13)10-12)14-6-4-5-7-15(14)19/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7536 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.99077	SlogP: 4.5884	Reactive groups: 0

Topological Properties
Globularity: 0.0435403	Sterimol/B1: 3.39284	Sterimol/B2: 4.19572	Sterimol/B3: 4.22365
Sterimol/B4: 4.36801	Sterimol/L: 17.569

Surface and Volume Properties
Accessible surface: 537.72	Positive charged surface: 289.241	Negative charged surface: 248.48	Volume: 289.5
Hydrophobic surface: 452.664	Hydrophilic surface: 85.056

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.