MMsINC Database Search


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MMsINC code: MMs02666064

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C11H11NO2/c1-12-7-9(11(13)14-2)8-5-3-4-6-10(8)12/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5471 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.95052	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0166979	Sterimol/B1: 2.26235	Sterimol/B2: 2.37712	Sterimol/B3: 2.51264
Sterimol/B4: 7.79051	Sterimol/L: 12.3146

Surface and Volume Properties
Accessible surface: 398.194	Positive charged surface: 268.99	Negative charged surface: 123.364	Volume: 188.125
Hydrophobic surface: 344.198	Hydrophilic surface: 53.996

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.