MMsINC Database Search


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MMsINC code: MMs02254571

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1cc2c(CC(NC2C)C(O)=O)cc1O

InChI:

InChI=1/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16)/t5-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.17 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.9084	SlogP: 0.85317	Reactive groups: 0

Topological Properties
Globularity: 0.0706138	Sterimol/B1: 2.27027	Sterimol/B2: 2.53476	Sterimol/B3: 3.28471
Sterimol/B4: 7.12034	Sterimol/L: 12.4492

Surface and Volume Properties
Accessible surface: 410.281	Positive charged surface: 262.94	Negative charged surface: 147.341	Volume: 201
Hydrophobic surface: 183.766	Hydrophilic surface: 226.515

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.