MMsINC Database Search


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MMsINC code: MMs02345581

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C12CCCCC1(CCCC2)C

InChI:

InChI=1/C18H23NO4/c1-17-10-2-4-12-18(17,13-5-3-11-17)23-16(20)14-6-8-15(9-7-14)19(21)22/h6-9H,2-5,10-13H2,1H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.853 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -5.37368	SlogP: 4.6447	Reactive groups: 0

Topological Properties
Globularity: 0.181741	Sterimol/B1: 3.78028	Sterimol/B2: 4.01785	Sterimol/B3: 4.87336
Sterimol/B4: 4.87524	Sterimol/L: 15.1309

Surface and Volume Properties
Accessible surface: 522.989	Positive charged surface: 296.99	Negative charged surface: 225.999	Volume: 300.125
Hydrophobic surface: 413.14	Hydrophilic surface: 109.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.