MMsINC Database Search


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MMsINC code: MMs01584193

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H16ClNO4/c1-11(12-5-7-14(18)8-6-12)19-16(21)10-23-17(22)13-3-2-4-15(20)9-13/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4059 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.40663	SlogP: 3.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0364919	Sterimol/B1: 2.20021	Sterimol/B2: 2.6253	Sterimol/B3: 5.20882
Sterimol/B4: 5.58222	Sterimol/L: 19.6329

Surface and Volume Properties
Accessible surface: 597.19	Positive charged surface: 312.55	Negative charged surface: 284.64	Volume: 303.375
Hydrophobic surface: 447.173	Hydrophilic surface: 150.017

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.