MMsINC Database Search


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MMsINC code: MMs02857790

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(CCCCC)c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-3-4-9-14(18)16-12(10-15(19)20)11-7-5-6-8-13(11)17-16/h5-8,17H,2-4,9-10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2155 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -4.17872	SlogP: 2.22327	Reactive groups: 0

Topological Properties
Globularity: 0.0336523	Sterimol/B1: 3.12869	Sterimol/B2: 3.51905	Sterimol/B3: 4.29264
Sterimol/B4: 5.73735	Sterimol/L: 16.8414

Surface and Volume Properties
Accessible surface: 530.606	Positive charged surface: 312.176	Negative charged surface: 214.241	Volume: 272.375
Hydrophobic surface: 382.15	Hydrophilic surface: 148.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02857789
PUBCHEM-ZINC02026460