MMsINC Database Search


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MMsINC code: MMs01602549

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1ccccc1N(C(C)C1CC1)C(=O)c1ccccc1O

InChI:

InChI=1/C19H21NO3/c1-13(14-11-12-14)20(16-8-4-6-10-18(16)23-2)19(22)15-7-3-5-9-17(15)21/h3-10,13-14,21H,11-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.381 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.89323	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.374273	Sterimol/B1: 2.34798	Sterimol/B2: 5.26301	Sterimol/B3: 5.41866
Sterimol/B4: 7.08131	Sterimol/L: 12.5991

Surface and Volume Properties
Accessible surface: 525.358	Positive charged surface: 348.628	Negative charged surface: 176.73	Volume: 311.75
Hydrophobic surface: 428.15	Hydrophilic surface: 97.208

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.