MMsINC Database Search


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MMsINC code: MMs01313236

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O=C/1N(Cc2ccccc2)C(=O)c2c(cccc2)\C\1=C/OCC

InChI:

InChI=1/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1974 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.33286	SlogP: 3.513	Reactive groups: 0

Topological Properties
Globularity: 0.0919827	Sterimol/B1: 3.00665	Sterimol/B2: 3.24528	Sterimol/B3: 4.5663
Sterimol/B4: 7.83951	Sterimol/L: 14.7726

Surface and Volume Properties
Accessible surface: 544.856	Positive charged surface: 323.742	Negative charged surface: 221.113	Volume: 301.125
Hydrophobic surface: 466.364	Hydrophilic surface: 78.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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.