MMsINC Database Search


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MMsINC code: MMs00274768

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CCC)c1c(cccc1OC)C=O

InChI:

InChI=1/C11H14O3/c1-3-7-14-11-9(8-12)5-4-6-10(11)13-2/h4-6,8H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9024 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.02073	SlogP: 2.2965	Reactive groups: 1

Topological Properties
Globularity: 0.0612542	Sterimol/B1: 2.10767	Sterimol/B2: 3.20314	Sterimol/B3: 4.76285
Sterimol/B4: 6.35062	Sterimol/L: 12.1685

Surface and Volume Properties
Accessible surface: 419.095	Positive charged surface: 298.432	Negative charged surface: 120.663	Volume: 198.75
Hydrophobic surface: 327.61	Hydrophilic surface: 91.485

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.