MMsINC Database Search


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MMsINC code: MMs00635688

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H25NO3/c1-16-3-5-17(6-4-16)20(23)22-15-21(11-13-25-14-12-21)18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.348 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.32882	SlogP: 3.48182	Reactive groups: 0

Topological Properties
Globularity: 0.137782	Sterimol/B1: 3.86306	Sterimol/B2: 4.68448	Sterimol/B3: 5.79905
Sterimol/B4: 7.20597	Sterimol/L: 14.7148

Surface and Volume Properties
Accessible surface: 605.903	Positive charged surface: 418.096	Negative charged surface: 187.808	Volume: 341.5
Hydrophobic surface: 549.312	Hydrophilic surface: 56.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.