MMsINC Database Search


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MMsINC code: MMs01285534

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)CCNC(Cc1ccc(O)cc1)C(OCC)=O

InChI:

InChI=1/C20H22ClNO4/c1-2-26-20(25)18(13-14-3-9-17(23)10-4-14)22-12-11-19(24)15-5-7-16(21)8-6-15/h3-10,18,22-23H,2,11-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2083 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -4.27574	SlogP: 3.38237	Reactive groups: 0

Topological Properties
Globularity: 0.0757845	Sterimol/B1: 2.5087	Sterimol/B2: 3.49669	Sterimol/B3: 3.80311
Sterimol/B4: 11.6863	Sterimol/L: 18.299

Surface and Volume Properties
Accessible surface: 669.745	Positive charged surface: 382.438	Negative charged surface: 287.307	Volume: 357.125
Hydrophobic surface: 531.14	Hydrophilic surface: 138.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.