MMsINC Database Search


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MMsINC code: MMs02218780

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)Cc1ccccc1)CCC(=O)N

InChI:

InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9273 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.95057	SlogP: 0.06397	Reactive groups: 0

Topological Properties
Globularity: 0.0582303	Sterimol/B1: 2.23801	Sterimol/B2: 3.86986	Sterimol/B3: 4.19765
Sterimol/B4: 6.29251	Sterimol/L: 15.0397

Surface and Volume Properties
Accessible surface: 510.506	Positive charged surface: 318.066	Negative charged surface: 192.44	Volume: 248.125
Hydrophobic surface: 284.775	Hydrophilic surface: 225.731

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02218781
NCID-ZINC01530235