MMsINC Database Search


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MMsINC code: MMs02482992

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C1NC(=O)c2c3C1CCCc3ccc2

InChI:

InChI=1/C12H11NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1,3,5,9H,2,4,6H2,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.149 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -3.19106	SlogP: 1.37647	Reactive groups: 0

Topological Properties
Globularity: 0.102743	Sterimol/B1: 2.45294	Sterimol/B2: 2.8769	Sterimol/B3: 3.0916
Sterimol/B4: 7.79567	Sterimol/L: 10.3681

Surface and Volume Properties
Accessible surface: 370.509	Positive charged surface: 224.637	Negative charged surface: 145.872	Volume: 187
Hydrophobic surface: 256.037	Hydrophilic surface: 114.472

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.