MMsINC Database Search


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MMsINC code: MMs03099075

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

OC1(CCCc2ncccc12)C(=O)[O-]

InChI:

InChI=1/C10H11NO3/c12-9(13)10(14)5-1-4-8-7(10)3-2-6-11-8/h2-3,6,14H,1,4-5H2,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6931 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -0.89438	SlogP: -0.33313	Reactive groups: 0

Topological Properties
Globularity: 0.155333	Sterimol/B1: 3.18738	Sterimol/B2: 3.91859	Sterimol/B3: 4.35132
Sterimol/B4: 5.07231	Sterimol/L: 9.95299

Surface and Volume Properties
Accessible surface: 357.095	Positive charged surface: 218.982	Negative charged surface: 138.113	Volume: 173.5
Hydrophobic surface: 243.51	Hydrophilic surface: 113.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03099074
PUBCHEM-ZINC04202811