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MMsINC code: MMs01820602

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

O(C(CN(CC)CC)COCc1ccccc1)C(=O)CCC

InChI:

InChI=1/C18H29NO3/c1-4-10-18(20)22-17(13-19(5-2)6-3)15-21-14-16-11-8-7-9-12-16/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2418 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -3.18591	SlogP: 3.5233	Reactive groups: 1

Topological Properties
Globularity: 0.124959	Sterimol/B1: 3.08848	Sterimol/B2: 3.1083	Sterimol/B3: 4.70553
Sterimol/B4: 9.062	Sterimol/L: 15.8133

Surface and Volume Properties
Accessible surface: 610.458	Positive charged surface: 442.577	Negative charged surface: 167.88	Volume: 332.5
Hydrophobic surface: 523.423	Hydrophilic surface: 87.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01820603
IBS-ZINC02272354