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MMsINC code: MMs03415250

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1c2c(cc(c1)CN(CC)CC)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C19H19NO4/c1-3-20(4-2)10-11-8-13-17(15(22)9-11)19(24)16-12(18(13)23)6-5-7-14(16)21/h5-9,21-22H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2343 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.68697	SlogP: 2.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0819789	Sterimol/B1: 2.00318	Sterimol/B2: 4.13465	Sterimol/B3: 5.50796
Sterimol/B4: 5.61011	Sterimol/L: 15.106

Surface and Volume Properties
Accessible surface: 560.223	Positive charged surface: 365.642	Negative charged surface: 194.581	Volume: 308.25
Hydrophobic surface: 362.765	Hydrophilic surface: 197.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03415251
PUBCHEM-ZINC05848501