MMsINC Database Search


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MMsINC code: MMs02151008

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCc2cc(ccc12)CNC(=O)Cc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7856 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.64501	SlogP: 2.75534	Reactive groups: 0

Topological Properties
Globularity: 0.0301358	Sterimol/B1: 2.44551	Sterimol/B2: 2.93975	Sterimol/B3: 3.48585
Sterimol/B4: 7.40835	Sterimol/L: 17.707

Surface and Volume Properties
Accessible surface: 575.775	Positive charged surface: 412.427	Negative charged surface: 163.348	Volume: 296.875
Hydrophobic surface: 514.583	Hydrophilic surface: 61.192

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.