MMsINC Database Search


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

MMsINC code: MMs02303614

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)C(NCCO)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO4/c1-22-15-7-3-13(4-8-15)17(19-11-12-20)18(21)14-5-9-16(23-2)10-6-14/h3-10,17,19-20H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.505 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.12285	SlogP: 2.3052	Reactive groups: 0

Topological Properties
Globularity: 0.14474	Sterimol/B1: 2.51582	Sterimol/B2: 3.83576	Sterimol/B3: 4.08717
Sterimol/B4: 11.2082	Sterimol/L: 14.5976

Surface and Volume Properties
Accessible surface: 588.228	Positive charged surface: 427.006	Negative charged surface: 161.222	Volume: 310.75
Hydrophobic surface: 486.132	Hydrophilic surface: 102.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.