MMsINC Database Search


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MMsINC code: MMs00998932

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)CCCC#CC)c1ccccc1

InChI:

InChI=1/C15H17NO3/c1-2-3-4-8-11-13(17)16-14(15(18)19)12-9-6-5-7-10-12/h5-7,9-10,14H,4,8,11H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6364 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.05496	SlogP: 2.21761	Reactive groups: 0

Topological Properties
Globularity: 0.0565076	Sterimol/B1: 3.07548	Sterimol/B2: 4.23335	Sterimol/B3: 4.4269
Sterimol/B4: 4.44784	Sterimol/L: 17.9171

Surface and Volume Properties
Accessible surface: 544.629	Positive charged surface: 324.501	Negative charged surface: 220.128	Volume: 260.75
Hydrophobic surface: 386.582	Hydrophilic surface: 158.047

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

MMs00998933
CHEMDIV-ZINC06562757