MMsINC Database Search


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MMsINC code: MMs02251122

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)C)c1ccccc1C(C)C

InChI:

InChI=1/C11H14O2/c1-8(2)10-6-4-5-7-11(10)13-9(3)12/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6843 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.92931	SlogP: 2.7353	Reactive groups: 0

Topological Properties
Globularity: 0.189626	Sterimol/B1: 2.46447	Sterimol/B2: 2.50344	Sterimol/B3: 4.6308
Sterimol/B4: 7.29119	Sterimol/L: 10.8925

Surface and Volume Properties
Accessible surface: 388.253	Positive charged surface: 237.109	Negative charged surface: 151.144	Volume: 188.5
Hydrophobic surface: 319.381	Hydrophilic surface: 68.872

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.