MMsINC Database Search


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MMsINC code: MMs02903746

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1ccc(cc1C=O)C(CC)C

InChI:

InChI=1/C11H14O2/c1-3-8(2)9-4-5-11(13)10(6-9)7-12/h4-8,13H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6809 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -3.04862	SlogP: 2.7182	Reactive groups: 1

Topological Properties
Globularity: 0.125864	Sterimol/B1: 2.44973	Sterimol/B2: 3.79707	Sterimol/B3: 4.62106
Sterimol/B4: 4.78829	Sterimol/L: 11.9639

Surface and Volume Properties
Accessible surface: 390.421	Positive charged surface: 261.352	Negative charged surface: 129.07	Volume: 186
Hydrophobic surface: 248.698	Hydrophilic surface: 141.723

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