MMsINC Database Search


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MMsINC code: MMs00352476

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(CCC)c1c(cc(cc1OC)C=O)CC=C

InChI:

InChI=1/C14H18O3/c1-4-6-12-8-11(10-15)9-13(16-3)14(12)17-7-5-2/h4,8-10H,1,5-7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8623 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.17889	SlogP: 3.02497	Reactive groups: 1

Topological Properties
Globularity: 0.12585	Sterimol/B1: 2.30434	Sterimol/B2: 4.24266	Sterimol/B3: 5.0916
Sterimol/B4: 7.17745	Sterimol/L: 13.6704

Surface and Volume Properties
Accessible surface: 492.206	Positive charged surface: 353.488	Negative charged surface: 138.718	Volume: 245.125
Hydrophobic surface: 352.601	Hydrophilic surface: 139.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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.