MMsINC Database Search


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MMsINC code: MMs00848240

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O=C1N(CCC=2CCCCC=2)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0797 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.13193	SlogP: 1.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0260978	Sterimol/B1: 2.62565	Sterimol/B2: 3.22822	Sterimol/B3: 3.28958
Sterimol/B4: 5.16884	Sterimol/L: 17.7276

Surface and Volume Properties
Accessible surface: 524.106	Positive charged surface: 307.003	Negative charged surface: 217.103	Volume: 278.375
Hydrophobic surface: 347.108	Hydrophilic surface: 176.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00848239
CHEMDIV-ZINC00265902