MMsINC Database Search


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MMsINC code: MMs01485755

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1ccccc1C(=O)COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C17H11ClO4/c18-14-4-2-1-3-13(14)15(19)10-21-12-7-5-11-6-8-17(20)22-16(11)9-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3786 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.65492	SlogP: 3.5339	Reactive groups: 0

Topological Properties
Globularity: 0.00253372	Sterimol/B1: 2.37328	Sterimol/B2: 2.37683	Sterimol/B3: 2.56326
Sterimol/B4: 6.55217	Sterimol/L: 17.3023

Surface and Volume Properties
Accessible surface: 525.666	Positive charged surface: 241.897	Negative charged surface: 283.77	Volume: 276.25
Hydrophobic surface: 427.678	Hydrophilic surface: 97.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.