MMsINC Database Search


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MMsINC code: MMs01731389

Type: Neutral
Formula: C₁₅H₁₀O₃

SMILES:

O1\C(\C=CC1=O)=C/c1oc(cc1)-c1ccccc1

InChI:

InChI=1/C15H10O3/c16-15-9-7-13(18-15)10-12-6-8-14(17-12)11-4-2-1-3-5-11/h1-10H/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0753 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -5.4596	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 2.35679e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.59866
Sterimol/B4: 6.54963	Sterimol/L: 14.1813

Surface and Volume Properties
Accessible surface: 462.145	Positive charged surface: 231.358	Negative charged surface: 230.787	Volume: 229.25
Hydrophobic surface: 397.414	Hydrophilic surface: 64.731

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.