MMsINC Database Search


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MMsINC code: MMs01628933

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2c(OCC1CNC(=O)c1cc(ccc1)C)cccc2

InChI:

InChI=1/C17H17NO3/c1-12-5-4-6-13(9-12)17(19)18-10-14-11-20-15-7-2-3-8-16(15)21-14/h2-9,14H,10-11H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2002 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.04887	SlogP: 2.56482	Reactive groups: 0

Topological Properties
Globularity: 0.0247105	Sterimol/B1: 2.5175	Sterimol/B2: 3.42511	Sterimol/B3: 4.57901
Sterimol/B4: 4.80887	Sterimol/L: 17.2739

Surface and Volume Properties
Accessible surface: 544.763	Positive charged surface: 334.65	Negative charged surface: 210.114	Volume: 276.25
Hydrophobic surface: 489.613	Hydrophilic surface: 55.15

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.