MMsINC Database Search


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MMsINC code: MMs01528680

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(C)C)c1c(cccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.922 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.14617	SlogP: 2.2949	Reactive groups: 1

Topological Properties
Globularity: 0.0719866	Sterimol/B1: 2.28177	Sterimol/B2: 3.12548	Sterimol/B3: 3.14118
Sterimol/B4: 7.60645	Sterimol/L: 10.6169

Surface and Volume Properties
Accessible surface: 397.162	Positive charged surface: 271.277	Negative charged surface: 125.885	Volume: 198.875
Hydrophobic surface: 291.651	Hydrophilic surface: 105.511

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.