MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02792495

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)Cc1ccc(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C14H13NO2/c15-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14(16)17/h1-7,9H,8,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5771 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.56301	SlogP: 2.56287	Reactive groups: 0

Topological Properties
Globularity: 0.0318143	Sterimol/B1: 2.46116	Sterimol/B2: 2.89766	Sterimol/B3: 3.26042
Sterimol/B4: 5.72054	Sterimol/L: 14.7647

Surface and Volume Properties
Accessible surface: 450.09	Positive charged surface: 256.432	Negative charged surface: 182.588	Volume: 223.875
Hydrophobic surface: 294.92	Hydrophilic surface: 155.17

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02792496
PUBCHEM-ZINC01259914