MMsINC Database Search


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MMsINC code: MMs01591755

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

o1c2c(cc1C(=O)\C=C\c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C18H14O3/c1-20-15-7-4-5-13(11-15)9-10-16(19)18-12-14-6-2-3-8-17(14)21-18/h2-12H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2103 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.61214	SlogP: 4.3375	Reactive groups: 1

Topological Properties
Globularity: 0.00196925	Sterimol/B1: 2.3747	Sterimol/B2: 2.3754	Sterimol/B3: 4.19735
Sterimol/B4: 4.62883	Sterimol/L: 19.0262

Surface and Volume Properties
Accessible surface: 537.494	Positive charged surface: 306.043	Negative charged surface: 225.851	Volume: 273.5
Hydrophobic surface: 484.769	Hydrophilic surface: 52.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.