MMsINC Database Search


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MMsINC code: MMs02306721

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CCN(CC1)C(=O)C(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c21-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)19(22)20-11-13-23-14-12-20/h1-10,17-18,21H,11-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.007 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.21789	SlogP: 2.4581	Reactive groups: 0

Topological Properties
Globularity: 0.194334	Sterimol/B1: 2.53405	Sterimol/B2: 3.89866	Sterimol/B3: 4.09406
Sterimol/B4: 8.00124	Sterimol/L: 14.5672

Surface and Volume Properties
Accessible surface: 529.568	Positive charged surface: 360.706	Negative charged surface: 168.861	Volume: 307.375
Hydrophobic surface: 461.157	Hydrophilic surface: 68.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.