MMsINC Database Search


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MMsINC code: MMs02373799

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2c(cccc2)C(=C(Oc2ccccc2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C21H14O4/c22-15-12-10-14(11-13-15)19-17-8-4-5-9-18(17)25-21(23)20(19)24-16-6-2-1-3-7-16/h1-13,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.802 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.00528	SlogP: 3.96689	Reactive groups: 0

Topological Properties
Globularity: 0.149473	Sterimol/B1: 2.73266	Sterimol/B2: 4.36325	Sterimol/B3: 4.85316
Sterimol/B4: 8.30731	Sterimol/L: 14.0763

Surface and Volume Properties
Accessible surface: 559.837	Positive charged surface: 308.174	Negative charged surface: 251.662	Volume: 306.625
Hydrophobic surface: 460.607	Hydrophilic surface: 99.23

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.