MMsINC Database Search


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MMsINC code: MMs00625668

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(CCC)CCC

InChI:

InChI=1/C15H21NO3/c1-3-7-11(8-4-2)14(17)16-13-10-6-5-9-12(13)15(18)19/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9208 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -4.2886	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.11487	Sterimol/B1: 2.06929	Sterimol/B2: 2.70069	Sterimol/B3: 4.83552
Sterimol/B4: 9.10943	Sterimol/L: 13.6789

Surface and Volume Properties
Accessible surface: 521.615	Positive charged surface: 324.092	Negative charged surface: 197.522	Volume: 268.75
Hydrophobic surface: 384.781	Hydrophilic surface: 136.834

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

search links for this molecule:

Parent related molecule:

MMs00625667
CHEMBRIDGE-ZINC00468085