MMsINC Database Search


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MMsINC code: MMs01199233

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)c1cc(ccc1)CC

InChI:

InChI=1/C21H27NO4/c1-6-16-10-9-11-17(12-16)26-13-18(23)19-14(4)20(21(24)25-8-3)22(7-2)15(19)5/h9-12H,6-8,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6195 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.52381	SlogP: 4.39201	Reactive groups: 0

Topological Properties
Globularity: 0.0493304	Sterimol/B1: 3.74268	Sterimol/B2: 3.88206	Sterimol/B3: 4.8016
Sterimol/B4: 5.60467	Sterimol/L: 20.7931

Surface and Volume Properties
Accessible surface: 668.985	Positive charged surface: 434.251	Negative charged surface: 234.735	Volume: 367.75
Hydrophobic surface: 534.676	Hydrophilic surface: 134.309

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.