MMsINC Database Search


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MMsINC code: MMs02064170

Type: Neutral
Formula: C₁₇H₁₀O₄

SMILES:

O1c2c(cc(O)cc2)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C17H10O4/c18-11-5-6-15-12(8-11)13(9-17(19)21-15)16-7-10-3-1-2-4-14(10)20-16/h1-9,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3394 kcal/mol

Physical Properties
Molecular Weight: 278.263 g/mol	logS: -5.78479	SlogP: 3.30639	Reactive groups: 0

Topological Properties
Globularity: 0.0670278	Sterimol/B1: 3.01195	Sterimol/B2: 4.1881	Sterimol/B3: 4.99137
Sterimol/B4: 5.96726	Sterimol/L: 14.2652

Surface and Volume Properties
Accessible surface: 491.933	Positive charged surface: 256.441	Negative charged surface: 229.649	Volume: 251.375
Hydrophobic surface: 365.497	Hydrophilic surface: 126.436

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.