MMsINC Database Search


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MMsINC code: MMs00103038

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C17H14O3/c1-11-3-5-12(6-4-11)17-10-15(18)14-9-13(19-2)7-8-16(14)20-17/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6745 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.07279	SlogP: 3.61982	Reactive groups: 1

Topological Properties
Globularity: 0.00515716	Sterimol/B1: 2.37237	Sterimol/B2: 2.51291	Sterimol/B3: 3.19321
Sterimol/B4: 5.84454	Sterimol/L: 17.3265

Surface and Volume Properties
Accessible surface: 505.392	Positive charged surface: 303.155	Negative charged surface: 202.237	Volume: 257.125
Hydrophobic surface: 451.877	Hydrophilic surface: 53.515

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.