MMsINC Database Search


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MMsINC code: MMs03191340

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccc(cc1)/C(=C\c1ccccc1)/C(OC)=O

InChI:

InChI=1/C16H14O3/c1-19-16(18)15(11-12-5-3-2-4-6-12)13-7-9-14(17)10-8-13/h2-11,17H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4162 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.68797	SlogP: 3.1058	Reactive groups: 0

Topological Properties
Globularity: 0.104611	Sterimol/B1: 2.22802	Sterimol/B2: 3.40197	Sterimol/B3: 3.59103
Sterimol/B4: 7.39085	Sterimol/L: 14.9034

Surface and Volume Properties
Accessible surface: 493.635	Positive charged surface: 318.58	Negative charged surface: 175.055	Volume: 251.25
Hydrophobic surface: 427.575	Hydrophilic surface: 66.06

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.