MMsINC Database Search


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MMsINC code: MMs00600684

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5141 kcal/mol

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

Topological Properties
Globularity: 0.00545656	Sterimol/B1: 2.37243	Sterimol/B2: 2.51271	Sterimol/B3: 2.60731
Sterimol/B4: 6.955	Sterimol/L: 16.8516

Surface and Volume Properties
Accessible surface: 502.02	Positive charged surface: 300.827	Negative charged surface: 201.193	Volume: 258.375
Hydrophobic surface: 447.675	Hydrophilic surface: 54.345

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.