MMsINC Database Search


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MMsINC code: MMs03650723

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1nccc2c1cccc2

InChI:

InChI=1/C12H12N2O2/c13-10(12(15)16)7-11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10H,7,13H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4388 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.87977	SlogP: 1.18917	Reactive groups: 0

Topological Properties
Globularity: 0.0723713	Sterimol/B1: 2.87544	Sterimol/B2: 3.04832	Sterimol/B3: 3.3869
Sterimol/B4: 6.95218	Sterimol/L: 12.5632

Surface and Volume Properties
Accessible surface: 415.844	Positive charged surface: 256.341	Negative charged surface: 150.123	Volume: 204.75
Hydrophobic surface: 273.57	Hydrophilic surface: 142.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.