MMsINC Database Search


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MMsINC code: MMs01196711

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4324 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.16906	SlogP: 4.44648	Reactive groups: 0

Topological Properties
Globularity: 0.0663269	Sterimol/B1: 2.42413	Sterimol/B2: 3.51478	Sterimol/B3: 5.23444
Sterimol/B4: 6.82129	Sterimol/L: 19.9503

Surface and Volume Properties
Accessible surface: 661.354	Positive charged surface: 425.244	Negative charged surface: 236.11	Volume: 366.5
Hydrophobic surface: 554.524	Hydrophilic surface: 106.83

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.