MMsINC Database Search


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MMsINC code: MMs02845693

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(ccc1O)CC(NC)C(O)=O

InChI:

InChI=1/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6683 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.45879	SlogP: 0.31287	Reactive groups: 0

Topological Properties
Globularity: 0.134479	Sterimol/B1: 2.30408	Sterimol/B2: 2.56223	Sterimol/B3: 4.50267
Sterimol/B4: 5.78623	Sterimol/L: 12.2288

Surface and Volume Properties
Accessible surface: 413.347	Positive charged surface: 278.591	Negative charged surface: 134.756	Volume: 194.375
Hydrophobic surface: 219.089	Hydrophilic surface: 194.258

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.