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MMsINC code: MMs01268807

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CN1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C19H23NO5/c1-3-24-19(22)13-5-4-8-20(11-13)12-14-9-18(21)25-17-10-15(23-2)6-7-16(14)17/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2757 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.7731	SlogP: 2.2727	Reactive groups: 0

Topological Properties
Globularity: 0.0675546	Sterimol/B1: 3.08032	Sterimol/B2: 4.12477	Sterimol/B3: 4.16209
Sterimol/B4: 7.90361	Sterimol/L: 16.8173

Surface and Volume Properties
Accessible surface: 608.065	Positive charged surface: 436.815	Negative charged surface: 171.25	Volume: 330.5
Hydrophobic surface: 470.607	Hydrophilic surface: 137.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01268808
ENAMINE-ZINC02640591