MMsINC Database Search


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

MMsINC code: MMs02875557

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(N=C=O)Cc1ccccc1-c1ccccc1CCCO

InChI:

InChI=1/C17H17NO3/c19-11-5-8-14-6-1-3-9-16(14)17-10-4-2-7-15(17)12-21-18-13-20/h1-4,6-7,9-10,19H,5,8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6725 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.85265	SlogP: 3.31227	Reactive groups: 1

Topological Properties
Globularity: 0.567899	Sterimol/B1: 3.27441	Sterimol/B2: 4.35833	Sterimol/B3: 6.18055
Sterimol/B4: 8.38369	Sterimol/L: 12.6666

Surface and Volume Properties
Accessible surface: 530.906	Positive charged surface: 331.137	Negative charged surface: 198.944	Volume: 281
Hydrophobic surface: 361.399	Hydrophilic surface: 169.507

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.