MMsINC Database Search


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MMsINC code: MMs01984789

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(C)c(OC(C(=O)NNC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C17H17ClN2O3/c1-11-10-14(18)8-9-15(11)23-12(2)16(21)19-20-17(22)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7156 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.88219	SlogP: 2.87692	Reactive groups: 0

Topological Properties
Globularity: 0.0280261	Sterimol/B1: 2.16648	Sterimol/B2: 3.71787	Sterimol/B3: 3.81701
Sterimol/B4: 6.53836	Sterimol/L: 19.5335

Surface and Volume Properties
Accessible surface: 598.366	Positive charged surface: 296.592	Negative charged surface: 301.774	Volume: 306.75
Hydrophobic surface: 480.891	Hydrophilic surface: 117.475

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