MMsINC Database Search


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MMsINC code: MMs01231221

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H19NO3/c1-20-15-10-14(11-16(12-15)21-2)17(19)18-9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.778 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.46114	SlogP: 2.67627	Reactive groups: 0

Topological Properties
Globularity: 0.0344838	Sterimol/B1: 2.36444	Sterimol/B2: 3.61473	Sterimol/B3: 3.62091
Sterimol/B4: 7.0115	Sterimol/L: 18.106

Surface and Volume Properties
Accessible surface: 564.122	Positive charged surface: 389.476	Negative charged surface: 174.647	Volume: 288
Hydrophobic surface: 499.062	Hydrophilic surface: 65.06

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.