MMsINC Database Search


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MMsINC code: MMs02552992

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

OC(C#Cc1cc(cnc1)C(=O)[O-])(C)C

InChI:

InChI=1/C11H11NO3/c1-11(2,15)4-3-8-5-9(10(13)14)7-12-6-8/h5-7,15H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6913 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -1.71027	SlogP: -0.432492	Reactive groups: 0

Topological Properties
Globularity: 0.0697707	Sterimol/B1: 2.38941	Sterimol/B2: 3.96551	Sterimol/B3: 4.81333
Sterimol/B4: 4.90503	Sterimol/L: 13.2803

Surface and Volume Properties
Accessible surface: 427.033	Positive charged surface: 250.414	Negative charged surface: 176.619	Volume: 195.75
Hydrophobic surface: 238.827	Hydrophilic surface: 188.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02552991
OAKWOOD-ZINC04299332