MMsINC Database Search


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MMsINC code: MMs02560534

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C18H16O3/c1-10-4-6-13(7-5-10)18-17(20)16(19)15-12(3)8-11(2)9-14(15)21-18/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5388 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.64433	SlogP: 4.11376	Reactive groups: 1

Topological Properties
Globularity: 0.0320111	Sterimol/B1: 2.9278	Sterimol/B2: 3.01177	Sterimol/B3: 4.32285
Sterimol/B4: 5.46868	Sterimol/L: 15.402

Surface and Volume Properties
Accessible surface: 522.667	Positive charged surface: 319.939	Negative charged surface: 202.728	Volume: 273.5
Hydrophobic surface: 455.369	Hydrophilic surface: 67.298

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.