MMsINC Database Search


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MMsINC code: MMs02476492

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O=C1c2c(n(Cc3ccccc3)c(C(OCC)=O)c2C)CCC1

InChI:

InChI=1/C19H21NO3/c1-3-23-19(22)18-13(2)17-15(10-7-11-16(17)21)20(18)12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4139 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.23773	SlogP: 3.80689	Reactive groups: 0

Topological Properties
Globularity: 0.137335	Sterimol/B1: 2.61049	Sterimol/B2: 4.47679	Sterimol/B3: 4.69226
Sterimol/B4: 7.31266	Sterimol/L: 14.1723

Surface and Volume Properties
Accessible surface: 530.149	Positive charged surface: 342.415	Negative charged surface: 187.734	Volume: 309.375
Hydrophobic surface: 429.068	Hydrophilic surface: 101.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.