MMsINC Database Search


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MMsINC code: MMs02325107

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(Cc1ccccc1)CC)C=O

InChI:

InChI=1/C11H14O2/c1-2-11(13-9-12)8-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7188 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.25334	SlogP: 2.18067	Reactive groups: 0

Topological Properties
Globularity: 0.14427	Sterimol/B1: 2.78222	Sterimol/B2: 3.47514	Sterimol/B3: 3.90503
Sterimol/B4: 5.07588	Sterimol/L: 12.3265

Surface and Volume Properties
Accessible surface: 395.709	Positive charged surface: 239.311	Negative charged surface: 156.398	Volume: 189.75
Hydrophobic surface: 313.018	Hydrophilic surface: 82.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.