MMsINC Database Search


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MMsINC code: MMs00020702

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)C(OCC(C)C)=O

InChI:

InChI=1/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3757 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.13541	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.0356019	Sterimol/B1: 2.44675	Sterimol/B2: 2.45946	Sterimol/B3: 3.55393
Sterimol/B4: 5.31677	Sterimol/L: 14.0616

Surface and Volume Properties
Accessible surface: 422.202	Positive charged surface: 268.445	Negative charged surface: 153.757	Volume: 197.375
Hydrophobic surface: 292.189	Hydrophilic surface: 130.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.