MMsINC Database Search


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MMsINC code: MMs03154959

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)CC(CC(=O)N(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-14(13-18(21)22)12-17(20)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7085 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.78151	SlogP: 3.8522	Reactive groups: 0

Topological Properties
Globularity: 0.132959	Sterimol/B1: 2.4226	Sterimol/B2: 3.11083	Sterimol/B3: 4.67035
Sterimol/B4: 8.13477	Sterimol/L: 15.2137

Surface and Volume Properties
Accessible surface: 545.96	Positive charged surface: 320.385	Negative charged surface: 225.575	Volume: 295
Hydrophobic surface: 422.313	Hydrophilic surface: 123.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03154960
PUBCHEM-ZINC04680805