MMsINC Database Search


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MMsINC code: MMs01110632

Type: Ionized
Formula: C₁₁H₁₆NO₃+

SMILES:

o1cccc1C(=O)CC[NH+]1CCOCC1

InChI:

InChI=1/C11H15NO3/c13-10(11-2-1-7-15-11)3-4-12-5-8-14-9-6-12/h1-2,7H,3-6,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9774 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -1.48826	SlogP: -0.2325	Reactive groups: 0

Topological Properties
Globularity: 0.0524577	Sterimol/B1: 2.98195	Sterimol/B2: 3.46651	Sterimol/B3: 3.54506
Sterimol/B4: 4.19236	Sterimol/L: 14.5156

Surface and Volume Properties
Accessible surface: 434.793	Positive charged surface: 311.123	Negative charged surface: 123.67	Volume: 210.625
Hydrophobic surface: 356.677	Hydrophilic surface: 78.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01110631
CHEMSTAR-ZINC04180967