MMsINC Database Search


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MMsINC code: MMs02617427

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)C1CNCC1C(O)=O

InChI:

InChI=1/C13H17NO4/c1-17-11-4-3-8(5-12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6624 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.06333	SlogP: 1.0914	Reactive groups: 0

Topological Properties
Globularity: 0.170492	Sterimol/B1: 2.1102	Sterimol/B2: 3.8262	Sterimol/B3: 4.79052
Sterimol/B4: 7.41587	Sterimol/L: 12.9151

Surface and Volume Properties
Accessible surface: 477.747	Positive charged surface: 377.727	Negative charged surface: 100.02	Volume: 239
Hydrophobic surface: 339.976	Hydrophilic surface: 137.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.