MMsINC Database Search


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MMsINC code: MMs02091908

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C)c1cccc(\C=C\C(=O)c2ccccc2)c1O

InChI:

InChI=1/C16H14O3/c1-19-15-9-5-8-13(16(15)18)10-11-14(17)12-6-3-2-4-7-12/h2-11,18H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0026 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.65194	SlogP: 3.2969	Reactive groups: 1

Topological Properties
Globularity: 0.00384516	Sterimol/B1: 2.35369	Sterimol/B2: 2.39545	Sterimol/B3: 4.08401
Sterimol/B4: 4.42041	Sterimol/L: 16.9756

Surface and Volume Properties
Accessible surface: 498.528	Positive charged surface: 287.317	Negative charged surface: 211.211	Volume: 253.25
Hydrophobic surface: 413.573	Hydrophilic surface: 84.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.