MMsINC Database Search


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MMsINC code: MMs02231983

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1947 kcal/mol

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

Topological Properties
Globularity: 0.102687	Sterimol/B1: 2.45305	Sterimol/B2: 2.87489	Sterimol/B3: 3.09354
Sterimol/B4: 7.79345	Sterimol/L: 10.3678

Surface and Volume Properties
Accessible surface: 371.224	Positive charged surface: 226.378	Negative charged surface: 144.846	Volume: 187.125
Hydrophobic surface: 255.816	Hydrophilic surface: 115.408

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.