MMsINC Database Search


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MMsINC code: MMs01213699

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O)c1ccccc1C(C)C

InChI:

InChI=1/C21H27NO4/c1-7-25-21(24)20-14(4)19(15(5)22(20)6)17(23)12-26-18-11-9-8-10-16(18)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)=88.8326 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.39837	SlogP: 4.56294	Reactive groups: 0

Topological Properties
Globularity: 0.0816033	Sterimol/B1: 4.19778	Sterimol/B2: 4.76227	Sterimol/B3: 4.79127
Sterimol/B4: 4.98927	Sterimol/L: 19.0228

Surface and Volume Properties
Accessible surface: 669.189	Positive charged surface: 445.894	Negative charged surface: 223.295	Volume: 365.75
Hydrophobic surface: 538.17	Hydrophilic surface: 131.019

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.