MMsINC Database Search


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MMsINC code: MMs02884211

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(CC(C)=C)c1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1522 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -2.97011	SlogP: 3.60402	Reactive groups: 0

Topological Properties
Globularity: 0.0622776	Sterimol/B1: 3.56644	Sterimol/B2: 3.70835	Sterimol/B3: 4.46558
Sterimol/B4: 7.94464	Sterimol/L: 17.074

Surface and Volume Properties
Accessible surface: 631.872	Positive charged surface: 441.01	Negative charged surface: 185.327	Volume: 321.125
Hydrophobic surface: 541.476	Hydrophilic surface: 90.396

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