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MMsINC code: MMs02878775

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H23NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,9-12,15-16H,2-3,6-8H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2683 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.53385	SlogP: 3.63467	Reactive groups: 0

Topological Properties
Globularity: 0.0398179	Sterimol/B1: 2.94869	Sterimol/B2: 3.95049	Sterimol/B3: 4.06032
Sterimol/B4: 5.44252	Sterimol/L: 18.4061

Surface and Volume Properties
Accessible surface: 576.404	Positive charged surface: 388.516	Negative charged surface: 187.888	Volume: 304.125
Hydrophobic surface: 423.167	Hydrophilic surface: 153.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02878776
PUBCHEM-ZINC02165659