MMsINC Database Search


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MMsINC code: MMs01538442

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C21H25NO5/c1-14(2)26-19-11-7-17(8-12-19)21(24)27-15(3)20(23)22-13-16-5-9-18(25-4)10-6-16/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0233 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.78947	SlogP: 3.6105	Reactive groups: 0

Topological Properties
Globularity: 0.0333513	Sterimol/B1: 3.52317	Sterimol/B2: 3.66894	Sterimol/B3: 3.96803
Sterimol/B4: 5.31014	Sterimol/L: 23.3571

Surface and Volume Properties
Accessible surface: 703.104	Positive charged surface: 462.257	Negative charged surface: 240.847	Volume: 366.25
Hydrophobic surface: 549.427	Hydrophilic surface: 153.677

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.