MMsINC Database Search


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MMsINC code: MMs02175657

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)CC(C)c1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5142 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.22522	SlogP: 2.3532	Reactive groups: 1

Topological Properties
Globularity: 0.118225	Sterimol/B1: 2.25178	Sterimol/B2: 3.44179	Sterimol/B3: 4.07504
Sterimol/B4: 4.86751	Sterimol/L: 13.4691

Surface and Volume Properties
Accessible surface: 403.632	Positive charged surface: 272.757	Negative charged surface: 130.875	Volume: 189.125
Hydrophobic surface: 350.634	Hydrophilic surface: 52.998

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.