MMsINC Database Search


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MMsINC code: MMs02627400

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCCC1CNC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-18(19-13-15-9-6-12-21-15)16-10-4-5-11-17(16)22-14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5934 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.00874	SlogP: 3.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0502751	Sterimol/B1: 2.41009	Sterimol/B2: 3.43699	Sterimol/B3: 3.84793
Sterimol/B4: 7.2823	Sterimol/L: 17.5115

Surface and Volume Properties
Accessible surface: 566.488	Positive charged surface: 375.598	Negative charged surface: 190.89	Volume: 293.5
Hydrophobic surface: 517.25	Hydrophilic surface: 49.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.