MMsINC Database Search


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MMsINC code: MMs01442686

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NC(CCC)C)=O)cccc2

InChI:

InChI=1/C18H21NO4/c1-3-6-12(2)19-16(20)11-23-18(22)15-10-9-13-7-4-5-8-14(13)17(15)21/h4-5,7-10,12,21H,3,6,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1324 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.82652	SlogP: 3.007	Reactive groups: 0

Topological Properties
Globularity: 0.0382263	Sterimol/B1: 2.34413	Sterimol/B2: 2.73395	Sterimol/B3: 5.12746
Sterimol/B4: 5.68388	Sterimol/L: 19.2824

Surface and Volume Properties
Accessible surface: 591.046	Positive charged surface: 379.414	Negative charged surface: 202.376	Volume: 310.75
Hydrophobic surface: 440.502	Hydrophilic surface: 150.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.