MMsINC Database Search


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MMsINC code: MMs02317735

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)CCC)c1ccc(cc1)C

InChI:

InChI=1/C11H14O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5704 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.92931	SlogP: 2.70052	Reactive groups: 0

Topological Properties
Globularity: 0.0435637	Sterimol/B1: 2.69939	Sterimol/B2: 3.22455	Sterimol/B3: 3.58256
Sterimol/B4: 3.8349	Sterimol/L: 14.3367

Surface and Volume Properties
Accessible surface: 415.807	Positive charged surface: 268.116	Negative charged surface: 147.691	Volume: 190.375
Hydrophobic surface: 357.567	Hydrophilic surface: 58.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.