MMsINC Database Search


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MMsINC code: MMs01817525

Type: Neutral
Formula: C₂₀H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1c2c(cccc2)c(O)cc1CC(=O)C)=O

InChI:

InChI=1/C20H15ClO4/c1-12(22)10-14-11-18(23)16-4-2-3-5-17(16)19(14)25-20(24)13-6-8-15(21)9-7-13/h2-9,11,23H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.87 kcal/mol

Physical Properties
Molecular Weight: 354.789 g/mol	logS: -6.1229	SlogP: 4.54947	Reactive groups: 1

Topological Properties
Globularity: 0.105595	Sterimol/B1: 2.40634	Sterimol/B2: 2.84013	Sterimol/B3: 4.60482
Sterimol/B4: 9.95328	Sterimol/L: 15.7847

Surface and Volume Properties
Accessible surface: 591.849	Positive charged surface: 284.78	Negative charged surface: 298.024	Volume: 322
Hydrophobic surface: 496.206	Hydrophilic surface: 95.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.