MMsINC Database Search


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MMsINC code: MMs00577760

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)CCC

InChI:

InChI=1/C19H19NO3/c1-2-5-14-8-10-15(11-9-14)23-13-12-20-18(21)16-6-3-4-7-17(16)19(20)22/h3-4,6-11H,2,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.77 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.28381	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0617426	Sterimol/B1: 3.59871	Sterimol/B2: 4.03548	Sterimol/B3: 4.35722
Sterimol/B4: 5.54776	Sterimol/L: 17.932

Surface and Volume Properties
Accessible surface: 581.222	Positive charged surface: 361.791	Negative charged surface: 219.431	Volume: 304.375
Hydrophobic surface: 487.148	Hydrophilic surface: 94.074

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.