MMsINC Database Search


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MMsINC code: MMs03804570

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O1CCN(CC1)C(C(O)(c1ccccc1)c1ccccc1)CCO

InChI:

InChI=1/C20H25NO3/c22-14-11-19(21-12-15-24-16-13-21)20(23,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22-23H,11-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.199 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -3.1124	SlogP: 2.3172	Reactive groups: 0

Topological Properties
Globularity: 0.281587	Sterimol/B1: 4.04441	Sterimol/B2: 4.06299	Sterimol/B3: 4.42838
Sterimol/B4: 8.37396	Sterimol/L: 13.1887

Surface and Volume Properties
Accessible surface: 553.262	Positive charged surface: 375.576	Negative charged surface: 177.686	Volume: 327.125
Hydrophobic surface: 472.039	Hydrophilic surface: 81.223

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.