MMsINC Database Search


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

MMsINC code: MMs01426020

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)C1CC1C)C

InChI:

InChI=1/C14H17NO3/c1-9-7-12(9)13(16)15-8-10-3-5-11(6-4-10)14(17)18-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2078 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.73682	SlogP: 2.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0569408	Sterimol/B1: 3.08406	Sterimol/B2: 3.21678	Sterimol/B3: 3.88016
Sterimol/B4: 4.22214	Sterimol/L: 17.3059

Surface and Volume Properties
Accessible surface: 514.109	Positive charged surface: 358.948	Negative charged surface: 155.161	Volume: 247.5
Hydrophobic surface: 414.691	Hydrophilic surface: 99.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.