MMsINC Database Search


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MMsINC code: MMs01600628

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C21H27NO4/c1-5-6-7-16-8-10-17(11-9-16)18(24)12-26-21(25)20-13(2)19(15(4)23)14(3)22-20/h8-11,15,22-23H,5-7,12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3185 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -5.05367	SlogP: 4.16261	Reactive groups: 0

Topological Properties
Globularity: 0.0221998	Sterimol/B1: 2.07915	Sterimol/B2: 3.92213	Sterimol/B3: 4.70111
Sterimol/B4: 5.20737	Sterimol/L: 22.5971

Surface and Volume Properties
Accessible surface: 683.924	Positive charged surface: 450.23	Negative charged surface: 233.694	Volume: 362.875
Hydrophobic surface: 498.086	Hydrophilic surface: 185.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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.