MMsINC Database Search


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MMsINC code: MMs02707787

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-14(15-8-5-4-6-9-15)20-19(21)13-12-16-17(22-2)10-7-11-18(16)23-3/h4-14H,1-3H3,(H,20,21)/b13-12+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8532 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.2327	SlogP: 3.6899	Reactive groups: 0

Topological Properties
Globularity: 0.046187	Sterimol/B1: 2.83468	Sterimol/B2: 3.32058	Sterimol/B3: 3.79336
Sterimol/B4: 8.09852	Sterimol/L: 16.4184

Surface and Volume Properties
Accessible surface: 608.429	Positive charged surface: 414.345	Negative charged surface: 194.084	Volume: 317.75
Hydrophobic surface: 543.25	Hydrophilic surface: 65.179

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.