MMsINC Database Search


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MMsINC code: MMs01603799

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c(cccc1OC)C(OCC(=O)NC(CCC)c1ccccc1)=O

InChI:

InChI=1/C21H25NO5/c1-4-9-17(15-10-6-5-7-11-15)22-19(23)14-27-21(24)16-12-8-13-18(25-2)20(16)26-3/h5-8,10-13,17H,4,9,14H2,1-3H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.657 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.85204	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0656313	Sterimol/B1: 2.18339	Sterimol/B2: 2.45868	Sterimol/B3: 5.77823
Sterimol/B4: 8.11995	Sterimol/L: 20.1634

Surface and Volume Properties
Accessible surface: 682.741	Positive charged surface: 484.866	Negative charged surface: 197.875	Volume: 367.125
Hydrophobic surface: 591.332	Hydrophilic surface: 91.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.