MMsINC Database Search


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MMsINC code: MMs01555949

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)N1CC(CCC1)C)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-14-6-5-9-21(12-14)19(22)13-25-20(23)17-10-15-7-3-4-8-16(15)11-18(17)24-2/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7987 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.71737	SlogP: 3.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0173758	Sterimol/B1: 2.70795	Sterimol/B2: 3.39714	Sterimol/B3: 3.91173
Sterimol/B4: 7.94622	Sterimol/L: 18.1257

Surface and Volume Properties
Accessible surface: 619.189	Positive charged surface: 431.315	Negative charged surface: 177.052	Volume: 336
Hydrophobic surface: 527.032	Hydrophilic surface: 92.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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.