MMsINC Database Search


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MMsINC code: MMs00589800

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1ccc(OCC(Oc2cc3c(cc2)cccc3)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1879 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -6.18793	SlogP: 4.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0375563	Sterimol/B1: 3.07953	Sterimol/B2: 3.60315	Sterimol/B3: 3.89773
Sterimol/B4: 4.24302	Sterimol/L: 19.6673

Surface and Volume Properties
Accessible surface: 563.263	Positive charged surface: 264.634	Negative charged surface: 287.418	Volume: 287.125
Hydrophobic surface: 519.098	Hydrophilic surface: 44.165

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.