MMsINC Database Search


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MMsINC code: MMs01198241

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H27NO4/c1-7-22-15(5)19(14(4)20(22)21(24)25-6)18(23)12-26-17-10-8-16(9-11-17)13(2)3/h8-11,13H,7,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7572 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.71182	SlogP: 4.56294	Reactive groups: 0

Topological Properties
Globularity: 0.0704943	Sterimol/B1: 2.66757	Sterimol/B2: 3.72509	Sterimol/B3: 4.71328
Sterimol/B4: 6.53673	Sterimol/L: 18.8752

Surface and Volume Properties
Accessible surface: 667.258	Positive charged surface: 447.558	Negative charged surface: 219.7	Volume: 369.125
Hydrophobic surface: 534.669	Hydrophilic surface: 132.589

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.