MMsINC Database Search


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MMsINC code: MMs00050334

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(CC)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8524 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.9185	SlogP: 3.47777	Reactive groups: 0

Topological Properties
Globularity: 0.0548117	Sterimol/B1: 2.99182	Sterimol/B2: 3.46989	Sterimol/B3: 3.65357
Sterimol/B4: 3.90766	Sterimol/L: 14.3286

Surface and Volume Properties
Accessible surface: 431.326	Positive charged surface: 286.511	Negative charged surface: 144.814	Volume: 214.25
Hydrophobic surface: 338.145	Hydrophilic surface: 93.181

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.