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MMsINC code: MMs00912432

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1C2CCC1C(C(O)=O)C2C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7327 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -1.93405	SlogP: 1.456	Reactive groups: 0

Topological Properties
Globularity: 0.0633551	Sterimol/B1: 3.21397	Sterimol/B2: 3.24154	Sterimol/B3: 3.84555
Sterimol/B4: 5.33843	Sterimol/L: 16.8993

Surface and Volume Properties
Accessible surface: 548.299	Positive charged surface: 374.727	Negative charged surface: 173.572	Volume: 283.125
Hydrophobic surface: 386.567	Hydrophilic surface: 161.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00912433
CHEMDIV-ZINC03634397