MMsINC Database Search


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MMsINC code: MMs00496035

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃

SMILES:

Clc1cc2N(C(=O)NC3CCCCC3)C(Oc2cc1)=O

InChI:

InChI=1/C14H15ClN2O3/c15-9-6-7-12-11(8-9)17(14(19)20-12)13(18)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4096 kcal/mol

Physical Properties
Molecular Weight: 294.738 g/mol	logS: -4.49033	SlogP: 3.7011	Reactive groups: 0

Topological Properties
Globularity: 0.047669	Sterimol/B1: 3.20518	Sterimol/B2: 3.29831	Sterimol/B3: 4.64498
Sterimol/B4: 4.9875	Sterimol/L: 15.4092

Surface and Volume Properties
Accessible surface: 501.923	Positive charged surface: 290.985	Negative charged surface: 210.938	Volume: 257.625
Hydrophobic surface: 407.608	Hydrophilic surface: 94.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.