MMsINC Database Search


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MMsINC code: MMs00120849

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-13(7-8-14-5-3-2-4-6-14)19-18(20)15-9-10-16-17(11-15)22-12-21-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7551 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.84446	SlogP: 3.16637	Reactive groups: 0

Topological Properties
Globularity: 0.0518675	Sterimol/B1: 2.17461	Sterimol/B2: 2.49382	Sterimol/B3: 4.3293
Sterimol/B4: 7.86268	Sterimol/L: 17.5393

Surface and Volume Properties
Accessible surface: 561.135	Positive charged surface: 348.788	Negative charged surface: 212.347	Volume: 295.625
Hydrophobic surface: 453.007	Hydrophilic surface: 108.128

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.