MMsINC Database Search


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MMsINC code: MMs01783806

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C21H25NO5/c1-14(2)13-27-18-10-6-16(7-11-18)20(24)22-19(21(25)26-3)12-15-4-8-17(23)9-5-15/h4-11,14,19,23H,12-13H2,1-3H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1223 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.18773	SlogP: 2.94107	Reactive groups: 0

Topological Properties
Globularity: 0.069224	Sterimol/B1: 3.73689	Sterimol/B2: 4.45397	Sterimol/B3: 5.27412
Sterimol/B4: 8.32303	Sterimol/L: 17.3974

Surface and Volume Properties
Accessible surface: 683.536	Positive charged surface: 449.073	Negative charged surface: 234.463	Volume: 366.625
Hydrophobic surface: 526.493	Hydrophilic surface: 157.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.