MMsINC Database Search


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MMsINC code: MMs02214991

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccccc1C(OCC(C)C)=O

InChI:

InChI=1/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/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)=43.9126 kcal/mol

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

Topological Properties
Globularity: 0.0429161	Sterimol/B1: 2.38511	Sterimol/B2: 3.0476	Sterimol/B3: 3.68101
Sterimol/B4: 5.38422	Sterimol/L: 13.46

Surface and Volume Properties
Accessible surface: 416.532	Positive charged surface: 270.883	Negative charged surface: 145.649	Volume: 196.75
Hydrophobic surface: 302.003	Hydrophilic surface: 114.529

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.