MMsINC Database Search


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MMsINC code: MMs03193325

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)C(CC)C)c(cc1)C(O)=O

InChI:

InChI=1/C12H14ClNO3/c1-3-7(2)11(15)14-10-6-8(13)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3572 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.21678	SlogP: 3.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0604573	Sterimol/B1: 2.54199	Sterimol/B2: 3.99813	Sterimol/B3: 5.09367
Sterimol/B4: 5.8972	Sterimol/L: 13.355

Surface and Volume Properties
Accessible surface: 464.978	Positive charged surface: 252.407	Negative charged surface: 212.571	Volume: 230.5
Hydrophobic surface: 312.643	Hydrophilic surface: 152.335

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

MMs03193326
PUBCHEM-ZINC05049083