MMsINC Database Search


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MMsINC code: MMs02424273

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)C1Cc2c(NC1)cccc2)C

InChI:

InChI=1/C11H13NO2/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1798 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.52986	SlogP: 1.44377	Reactive groups: 0

Topological Properties
Globularity: 0.0331418	Sterimol/B1: 2.80325	Sterimol/B2: 3.06007	Sterimol/B3: 3.95158
Sterimol/B4: 4.05843	Sterimol/L: 13.5345

Surface and Volume Properties
Accessible surface: 397.89	Positive charged surface: 292.975	Negative charged surface: 104.914	Volume: 191
Hydrophobic surface: 331.387	Hydrophilic surface: 66.503

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