MMsINC Database Search


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MMsINC code: MMs01882477

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C1CCCCC1c1nccc(c1)C(=O)[O-]

InChI:

InChI=1/C12H13NO3/c14-11-4-2-1-3-9(11)10-7-8(12(15)16)5-6-13-10/h5-7,9H,1-4H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4639 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -1.69997	SlogP: 0.6718	Reactive groups: 0

Topological Properties
Globularity: 0.138177	Sterimol/B1: 3.60347	Sterimol/B2: 3.7075	Sterimol/B3: 3.92219
Sterimol/B4: 5.39647	Sterimol/L: 12.7264

Surface and Volume Properties
Accessible surface: 416.291	Positive charged surface: 252.787	Negative charged surface: 163.504	Volume: 204.625
Hydrophobic surface: 279.433	Hydrophilic surface: 136.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01882476
IBS-ZINC04228186