MMsINC Database Search


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MMsINC code: MMs00004369

Type: Neutral
Formula: C₁₅H₁₀O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1994 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -4.18654	SlogP: 3.0084	Reactive groups: 1

Topological Properties
Globularity: 0.00194105	Sterimol/B1: 2.13023	Sterimol/B2: 2.23041	Sterimol/B3: 3.51304
Sterimol/B4: 5.67527	Sterimol/L: 14.1493

Surface and Volume Properties
Accessible surface: 445.172	Positive charged surface: 231.952	Negative charged surface: 213.221	Volume: 222.625
Hydrophobic surface: 350.012	Hydrophilic surface: 95.16

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.