MMsINC Database Search


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MMsINC code: MMs00285481

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OCCCC)c2)C(=CC1=O)C

InChI:

InChI=1/C14H16O3/c1-3-4-7-16-11-5-6-12-10(2)8-14(15)17-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9625 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.19598	SlogP: 3.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0149201	Sterimol/B1: 2.37576	Sterimol/B2: 2.51367	Sterimol/B3: 3.93145
Sterimol/B4: 4.57811	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 476.347	Positive charged surface: 302.355	Negative charged surface: 173.992	Volume: 233.5
Hydrophobic surface: 380.979	Hydrophilic surface: 95.368

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.