MMsINC Database Search


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MMsINC code: MMs03374893

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(Cc1ccc(cc1)C(C)C)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.945 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -3.16725	SlogP: 2.7494	Reactive groups: 0

Topological Properties
Globularity: 0.103797	Sterimol/B1: 2.29534	Sterimol/B2: 3.39299	Sterimol/B3: 3.88441
Sterimol/B4: 4.82675	Sterimol/L: 13.3152

Surface and Volume Properties
Accessible surface: 405.767	Positive charged surface: 260.68	Negative charged surface: 145.087	Volume: 189.875
Hydrophobic surface: 275.306	Hydrophilic surface: 130.461

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.