MMsINC Database Search


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MMsINC code: MMs00000879

Type: Neutral
Formula: C₉H₁₀ClNO₃

SMILES:

Clc1cc(ccc1OC)C(N)C(O)=O

InChI:

InChI=1/C9H10ClNO3/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2553 kcal/mol

Physical Properties
Molecular Weight: 215.636 g/mol	logS: -1.83031	SlogP: 1.5285	Reactive groups: 0

Topological Properties
Globularity: 0.118877	Sterimol/B1: 3.16389	Sterimol/B2: 3.38629	Sterimol/B3: 3.40306
Sterimol/B4: 5.31906	Sterimol/L: 11.9505

Surface and Volume Properties
Accessible surface: 402.461	Positive charged surface: 232.919	Negative charged surface: 169.542	Volume: 185.625
Hydrophobic surface: 253.88	Hydrophilic surface: 148.581

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00000880
ACDBLOCKS-ZINC02582473