MMsINC Database Search


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MMsINC code: MMs03378702

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1c(cc(cc1C)C=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.51 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.38042	SlogP: 2.63652	Reactive groups: 1

Topological Properties
Globularity: 0.14555	Sterimol/B1: 2.5545	Sterimol/B2: 3.56911	Sterimol/B3: 3.67611
Sterimol/B4: 6.90014	Sterimol/L: 10.4993

Surface and Volume Properties
Accessible surface: 391.134	Positive charged surface: 260.092	Negative charged surface: 131.042	Volume: 187.25
Hydrophobic surface: 254.835	Hydrophilic surface: 136.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.