MMsINC Database Search


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MMsINC code: MMs02305693

Type: Neutral
Formula: C₁₂H₁₄ClNO₄

SMILES:

ClCCN(CC)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C12H14ClNO4/c1-2-14(4-3-13)10-6-8(11(15)16)5-9(7-10)12(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1432 kcal/mol

Physical Properties
Molecular Weight: 271.7 g/mol	logS: -2.34358	SlogP: 2.1481	Reactive groups: 1

Topological Properties
Globularity: 0.093399	Sterimol/B1: 2.12961	Sterimol/B2: 3.10548	Sterimol/B3: 4.3366
Sterimol/B4: 7.43451	Sterimol/L: 11.4961

Surface and Volume Properties
Accessible surface: 485.098	Positive charged surface: 267.428	Negative charged surface: 217.67	Volume: 242.625
Hydrophobic surface: 184.637	Hydrophilic surface: 300.461

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02305694
NCID-ZINC01669628