MMsINC Database Search


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MMsINC code: MMs02254573

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6784 kcal/mol

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

Topological Properties
Globularity: 0.0633549	Sterimol/B1: 2.22618	Sterimol/B2: 2.55247	Sterimol/B3: 3.32224
Sterimol/B4: 7.06181	Sterimol/L: 12.3343

Surface and Volume Properties
Accessible surface: 412.7	Positive charged surface: 267.012	Negative charged surface: 145.688	Volume: 200.25
Hydrophobic surface: 185.524	Hydrophilic surface: 227.176

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.