MMsINC Database Search


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

MMsINC code: MMs02874751

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1cc(ccc1)CO

InChI:

InChI=1/C15H13NO3/c17-9-12-3-1-5-14(7-12)15-6-2-4-13(8-15)10-19-16-11-18/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8413 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.58941	SlogP: 3.1461	Reactive groups: 1

Topological Properties
Globularity: 0.0493656	Sterimol/B1: 2.40141	Sterimol/B2: 2.55499	Sterimol/B3: 4.63511
Sterimol/B4: 7.5214	Sterimol/L: 15.7733

Surface and Volume Properties
Accessible surface: 510.065	Positive charged surface: 285.286	Negative charged surface: 213.708	Volume: 249.125
Hydrophobic surface: 318.867	Hydrophilic surface: 191.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.