MMsINC Database Search


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MMsINC code: MMs00783605

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C18H19NO3/c1-13(15-8-9-16-17(11-15)22-12-21-16)19-18(20)10-7-14-5-3-2-4-6-14/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7313 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.52461	SlogP: 3.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0565968	Sterimol/B1: 2.11591	Sterimol/B2: 3.50963	Sterimol/B3: 3.79329
Sterimol/B4: 6.78455	Sterimol/L: 18.3178

Surface and Volume Properties
Accessible surface: 571.688	Positive charged surface: 361.437	Negative charged surface: 210.251	Volume: 295.375
Hydrophobic surface: 459.066	Hydrophilic surface: 112.622

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.