MMsINC Database Search


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MMsINC code: MMs00000867

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C)c1cc(OC)ccc1C(N)C(O)=O

InChI:

InChI=1/C10H13NO4/c1-14-6-3-4-7(8(5-6)15-2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2447 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.1464	SlogP: 0.8837	Reactive groups: 0

Topological Properties
Globularity: 0.105009	Sterimol/B1: 3.26024	Sterimol/B2: 3.42407	Sterimol/B3: 3.57874
Sterimol/B4: 5.95532	Sterimol/L: 11.7077

Surface and Volume Properties
Accessible surface: 416.587	Positive charged surface: 311.018	Negative charged surface: 105.569	Volume: 195.75
Hydrophobic surface: 267.577	Hydrophilic surface: 149.01

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00000868
ACDBLOCKS-ZINC02582465