MMsINC Database Search


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MMsINC code: MMs02676099

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

O=C1CCC(CC1)C(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H17NO4/c17-12-8-6-10(7-9-12)13(15(19)20)16-14(18)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H,16,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0321 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.5112	SlogP: 0.2942	Reactive groups: 0

Topological Properties
Globularity: 0.1095	Sterimol/B1: 3.47372	Sterimol/B2: 4.04924	Sterimol/B3: 4.35959
Sterimol/B4: 5.87414	Sterimol/L: 14.6567

Surface and Volume Properties
Accessible surface: 490.007	Positive charged surface: 267.143	Negative charged surface: 222.864	Volume: 258.625
Hydrophobic surface: 340.482	Hydrophilic surface: 149.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02676098
PUBCHEM-ZINC00402119