MMsINC Database Search


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MMsINC code: MMs00044637

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1c(CCC)c(O)ccc1C(=O)C

InChI:

InChI=1/C11H14O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h5-6,13-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7234 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.16416	SlogP: 2.25287	Reactive groups: 0

Topological Properties
Globularity: 0.0563247	Sterimol/B1: 2.48559	Sterimol/B2: 3.18122	Sterimol/B3: 3.19296
Sterimol/B4: 5.45147	Sterimol/L: 12.5652

Surface and Volume Properties
Accessible surface: 401.511	Positive charged surface: 255.316	Negative charged surface: 146.195	Volume: 192
Hydrophobic surface: 271.058	Hydrophilic surface: 130.453

Pharmacophoric Properties
Hydrogen bond donors: 2	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.