MMsINC Database Search


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MMsINC code: MMs00629972

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1ccc(cc1)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H13ClO3/c19-15-7-5-12(6-8-15)11-22-18(21)16-9-13-3-1-2-4-14(13)10-17(16)20/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0457 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0491159	Sterimol/B1: 2.55261	Sterimol/B2: 3.60873	Sterimol/B3: 3.69188
Sterimol/B4: 7.77402	Sterimol/L: 16.5743

Surface and Volume Properties
Accessible surface: 554.886	Positive charged surface: 268.166	Negative charged surface: 275.648	Volume: 286.5
Hydrophobic surface: 475.952	Hydrophilic surface: 78.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.