MMsINC Database Search


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MMsINC code: MMs00848609

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CC(NC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16ClNO3/c18-14-8-6-13(7-9-14)10-15(17(21)22)19-16(20)11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9546 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.15198	SlogP: 2.69454	Reactive groups: 0

Topological Properties
Globularity: 0.109061	Sterimol/B1: 2.76966	Sterimol/B2: 4.37272	Sterimol/B3: 5.55378
Sterimol/B4: 7.12599	Sterimol/L: 13.9397

Surface and Volume Properties
Accessible surface: 564.882	Positive charged surface: 286.888	Negative charged surface: 277.994	Volume: 295.5
Hydrophobic surface: 453.28	Hydrophilic surface: 111.602

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

MMs00848610
CHEMDIV-ZINC00268037