MMsINC Database Search


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MMsINC code: MMs02856121

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(CC=C)c1c(cc(cc1C)C(OCC)=O)C

InChI:

InChI=1/C14H18O3/c1-5-7-17-13-10(3)8-12(9-11(13)4)14(15)16-6-2/h5,8-9H,1,6-7H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3736 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.96137	SlogP: 3.04494	Reactive groups: 0

Topological Properties
Globularity: 0.0338641	Sterimol/B1: 2.67641	Sterimol/B2: 2.99281	Sterimol/B3: 3.64073
Sterimol/B4: 5.69739	Sterimol/L: 16.8243

Surface and Volume Properties
Accessible surface: 498.621	Positive charged surface: 318.89	Negative charged surface: 179.731	Volume: 244.25
Hydrophobic surface: 378.265	Hydrophilic surface: 120.356

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.