MMsINC Database Search


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MMsINC code: MMs00534060

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CCC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C14H19NO3/c1-11(15-13(16)9-10-14(17)18)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5942 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.88114	SlogP: 1.98867	Reactive groups: 0

Topological Properties
Globularity: 0.0607249	Sterimol/B1: 2.26497	Sterimol/B2: 2.54558	Sterimol/B3: 4.17222
Sterimol/B4: 7.03612	Sterimol/L: 16.7559

Surface and Volume Properties
Accessible surface: 521.428	Positive charged surface: 330.059	Negative charged surface: 191.369	Volume: 254.25
Hydrophobic surface: 367.307	Hydrophilic surface: 154.121

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00534061
CHEMBLOCK-ZINC02871210