MMsINC Database Search


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MMsINC code: MMs00584529

Type: Neutral
Formula: C₁₇H₁₀O₃

SMILES:

O1c2c(C=CC1=O)cc1c(occ1-c1ccccc1)c2

InChI:

InChI=1/C17H10O3/c18-17-7-6-12-8-13-14(11-4-2-1-3-5-11)10-19-16(13)9-15(12)20-17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6704 kcal/mol

Physical Properties
Molecular Weight: 262.264 g/mol	logS: -6.64271	SlogP: 4.032	Reactive groups: 0

Topological Properties
Globularity: 0.0376426	Sterimol/B1: 2.78517	Sterimol/B2: 2.94263	Sterimol/B3: 3.11636
Sterimol/B4: 6.08197	Sterimol/L: 14.924

Surface and Volume Properties
Accessible surface: 466.627	Positive charged surface: 226.065	Negative charged surface: 235.94	Volume: 244.875
Hydrophobic surface: 386.366	Hydrophilic surface: 80.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.