MMsINC Database Search


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

MMsINC code: MMs03031515

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)CC)C1(CC[N+]([O-])(CC1)C)c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-3-14(17)19-15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15/h4-8H,3,9-12H2,1-2H3/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8661 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.7593	SlogP: 2.8848	Reactive groups: 1

Topological Properties
Globularity: 0.178211	Sterimol/B1: 2.47274	Sterimol/B2: 2.9477	Sterimol/B3: 4.24511
Sterimol/B4: 8.9377	Sterimol/L: 12.3934

Surface and Volume Properties
Accessible surface: 481.113	Positive charged surface: 340.767	Negative charged surface: 140.346	Volume: 263.625
Hydrophobic surface: 424.145	Hydrophilic surface: 56.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.