MMsINC Database Search


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MMsINC code: MMs00946676

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)CC=1C(Oc2c(c3occ(c3c(c2)C)C)C=1C)=O

InChI:

InChI=1/C23H20ClNO4/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(27)29-18)9-19(26)25-10-15-4-6-16(24)7-5-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7902 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -7.74739	SlogP: 5.36844	Reactive groups: 0

Topological Properties
Globularity: 0.0278378	Sterimol/B1: 2.58826	Sterimol/B2: 3.49255	Sterimol/B3: 4.04429
Sterimol/B4: 6.51905	Sterimol/L: 20.9592

Surface and Volume Properties
Accessible surface: 674.066	Positive charged surface: 353.101	Negative charged surface: 315.189	Volume: 371.5
Hydrophobic surface: 577.96	Hydrophilic surface: 96.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.