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MMsINC code: MMs00127569

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O1CCCC1CN1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H21NO5/c1-11(20)15-16(12-5-3-6-13(9-12)23-2)19(18(22)17(15)21)10-14-7-4-8-24-14/h3,5-6,9,14-16H,4,7-8,10H2,1-2H3/t14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0534 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -2.7458	SlogP: 1.6273	Reactive groups: 0

Topological Properties
Globularity: 0.251033	Sterimol/B1: 2.38999	Sterimol/B2: 2.84808	Sterimol/B3: 5.85037
Sterimol/B4: 9.43215	Sterimol/L: 13.793

Surface and Volume Properties
Accessible surface: 577.1	Positive charged surface: 392.448	Negative charged surface: 184.652	Volume: 314.75
Hydrophobic surface: 463.473	Hydrophilic surface: 113.627

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

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

MMs00127571
ASINEX-ZINC00381127