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MMsINC code: MMs02045869

Type: Ionized
Formula: C₂₃H₂₇ClN₂O₃+2

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2C[NH+]2CC[NH+](CC2)CC)C=1C)=O

InChI:

InChI=1/C23H25ClN2O3/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-15(2)21(23(28)29-22(18)19)16-4-6-17(24)7-5-16/h4-9,27H,3,10-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.105 kcal/mol

Physical Properties
Molecular Weight: 414.933 g/mol	logS: -5.44784	SlogP: 1.465	Reactive groups: 0

Topological Properties
Globularity: 0.113367	Sterimol/B1: 2.38377	Sterimol/B2: 3.89139	Sterimol/B3: 5.68439
Sterimol/B4: 9.8548	Sterimol/L: 16.4208

Surface and Volume Properties
Accessible surface: 676.229	Positive charged surface: 448.067	Negative charged surface: 228.162	Volume: 402
Hydrophobic surface: 541.771	Hydrophilic surface: 134.458

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

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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Parent related molecule:

MMs02045868
IFLAB-ZINC04353914