MMsINC Database Search


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MMsINC code: MMs03148749

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)CCC1CCCC1

InChI:

InChI=1/C15H19NO3/c17-14(10-9-11-5-1-2-6-11)16-13-8-4-3-7-12(13)15(18)19/h3-4,7-8,11H,1-2,5-6,9-10H2,(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)=23.5494 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -4.50001	SlogP: 1.959	Reactive groups: 0

Topological Properties
Globularity: 0.0268451	Sterimol/B1: 2.99803	Sterimol/B2: 3.02527	Sterimol/B3: 3.56818
Sterimol/B4: 5.68362	Sterimol/L: 16.3505

Surface and Volume Properties
Accessible surface: 504.947	Positive charged surface: 320.641	Negative charged surface: 184.306	Volume: 259.375
Hydrophobic surface: 394.673	Hydrophilic surface: 110.274

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:

MMs03148748
PUBCHEM-ZINC04659314