MMsINC Database Search


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MMsINC code: MMs02144514

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(O)c2CC=C)C(=O)CC1(C)C

InChI:

InChI=1/C14H16O3/c1-4-5-9-11(15)7-6-10-12(16)8-14(2,3)17-13(9)10/h4,6-7,15H,1,5,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9541 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.22156	SlogP: 2.86447	Reactive groups: 0

Topological Properties
Globularity: 0.158427	Sterimol/B1: 1.969	Sterimol/B2: 4.6434	Sterimol/B3: 4.83213
Sterimol/B4: 5.68991	Sterimol/L: 11.0326

Surface and Volume Properties
Accessible surface: 430.058	Positive charged surface: 266.428	Negative charged surface: 163.63	Volume: 231.875
Hydrophobic surface: 280.822	Hydrophilic surface: 149.236

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.