MMsINC Database Search


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

MMsINC code: MMs02449703

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1cc2c(cc1OC)CCNC2CCC(O)=O

InChI:

InChI=1/C14H19NO4/c1-18-12-7-9-5-6-15-11(3-4-14(16)17)10(9)8-13(12)19-2/h7-8,11,15H,3-6H2,1-2H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8438 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.48954	SlogP: 1.85087	Reactive groups: 0

Topological Properties
Globularity: 0.0584429	Sterimol/B1: 2.54677	Sterimol/B2: 3.64318	Sterimol/B3: 5.546
Sterimol/B4: 6.20098	Sterimol/L: 15.2608

Surface and Volume Properties
Accessible surface: 501.364	Positive charged surface: 393.399	Negative charged surface: 107.965	Volume: 254.5
Hydrophobic surface: 367.597	Hydrophilic surface: 133.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.