MMsINC Database Search


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MMsINC code: MMs00117916

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/b14-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6148 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.49594	SlogP: 3.85447	Reactive groups: 0

Topological Properties
Globularity: 0.0468111	Sterimol/B1: 2.12557	Sterimol/B2: 2.3847	Sterimol/B3: 5.70796
Sterimol/B4: 8.13824	Sterimol/L: 19.1549

Surface and Volume Properties
Accessible surface: 670.332	Positive charged surface: 453.121	Negative charged surface: 217.211	Volume: 355
Hydrophobic surface: 593.557	Hydrophilic surface: 76.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.