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MMsINC code: MMs03963357

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)N1c2c(CCC1C)cccc2

InChI:

InChI=1/C15H19NO3/c1-11-9-10-12-5-2-3-6-13(12)16(11)14(17)7-4-8-15(18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.802 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.15528	SlogP: 2.60917	Reactive groups: 0

Topological Properties
Globularity: 0.0310791	Sterimol/B1: 2.56366	Sterimol/B2: 2.88603	Sterimol/B3: 2.99043
Sterimol/B4: 7.5988	Sterimol/L: 15.4214

Surface and Volume Properties
Accessible surface: 485.109	Positive charged surface: 315.867	Negative charged surface: 169.242	Volume: 255.5
Hydrophobic surface: 351.652	Hydrophilic surface: 133.457

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

MMs03963358
VITASM-ZINC04740101