MMsINC Database Search


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MMsINC code: MMs01903121

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,27H,11-12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.943 kcal/mol

Physical Properties
Molecular Weight: 414.889 g/mol	logS: -4.54516	SlogP: 3.584	Reactive groups: 1

Topological Properties
Globularity: 0.154939	Sterimol/B1: 4.20036	Sterimol/B2: 4.77767	Sterimol/B3: 5.61254
Sterimol/B4: 7.26499	Sterimol/L: 16.6701

Surface and Volume Properties
Accessible surface: 666.121	Positive charged surface: 427.09	Negative charged surface: 239.031	Volume: 386.25
Hydrophobic surface: 547.296	Hydrophilic surface: 118.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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