MMsINC Database Search


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MMsINC code: MMs00715572

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(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)=33.4816 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -2.23677	SlogP: 2.79247	Reactive groups: 0

Topological Properties
Globularity: 0.0352549	Sterimol/B1: 3.07853	Sterimol/B2: 3.88701	Sterimol/B3: 4.70351
Sterimol/B4: 5.18185	Sterimol/L: 18.672

Surface and Volume Properties
Accessible surface: 588.252	Positive charged surface: 390.396	Negative charged surface: 197.856	Volume: 305.375
Hydrophobic surface: 452.368	Hydrophilic surface: 135.884

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

MMs00715573
CHEMBRIDGE-ZINC02757096