MMsINC Database Search


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MMsINC code: MMs00697148

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)NCCOC

InChI:

InChI=1/C19H21NO3/c1-22-14-13-20-19(21)12-9-16-7-10-18(11-8-16)23-15-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,20,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7185 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.99775	SlogP: 3.3078	Reactive groups: 0

Topological Properties
Globularity: 0.0242159	Sterimol/B1: 2.12554	Sterimol/B2: 3.07666	Sterimol/B3: 4.12677
Sterimol/B4: 7.86369	Sterimol/L: 21.2091

Surface and Volume Properties
Accessible surface: 631.184	Positive charged surface: 414.738	Negative charged surface: 216.446	Volume: 320.625
Hydrophobic surface: 563.599	Hydrophilic surface: 67.585

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.