MMsINC Database Search


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MMsINC code: MMs00087943

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1C=C(C(=O)c2ccccc2C)C(=O)c2c1cc(cc2)C

InChI:

InChI=1/C18H14O3/c1-11-7-8-14-16(9-11)21-10-15(18(14)20)17(19)13-6-4-3-5-12(13)2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7218 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.53847	SlogP: 3.64534	Reactive groups: 1

Topological Properties
Globularity: 0.0909803	Sterimol/B1: 2.50051	Sterimol/B2: 3.83477	Sterimol/B3: 4.57073
Sterimol/B4: 5.81774	Sterimol/L: 15.5787

Surface and Volume Properties
Accessible surface: 501.149	Positive charged surface: 265.246	Negative charged surface: 235.903	Volume: 270
Hydrophobic surface: 439.176	Hydrophilic surface: 61.973

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.