MMsINC Database Search


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MMsINC code: MMs02319209

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1c(c2c([nH]c(C)c2C)cc1O)C

InChI:

InChI=1/C11H13NO2/c1-5-7(3)12-8-4-9(13)11(14)6(2)10(5)8/h4,12-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4258 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.58521	SlogP: 2.50436	Reactive groups: 0

Topological Properties
Globularity: 0.0343869	Sterimol/B1: 2.46693	Sterimol/B2: 2.49865	Sterimol/B3: 2.51211
Sterimol/B4: 6.32828	Sterimol/L: 11.0201

Surface and Volume Properties
Accessible surface: 386.1	Positive charged surface: 244.638	Negative charged surface: 135.96	Volume: 189.125
Hydrophobic surface: 266.401	Hydrophilic surface: 119.699

Pharmacophoric Properties
Hydrogen bond donors: 3	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.