MMsINC Database Search


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MMsINC code: MMs01505090

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(cc(OC)c1OC)C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C18H18ClNO5/c1-11(17(21)20-13-7-5-4-6-8-13)25-18(22)12-9-14(19)16(24-3)15(10-12)23-2/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.63 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.9253	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0360814	Sterimol/B1: 2.16304	Sterimol/B2: 2.65601	Sterimol/B3: 4.81238
Sterimol/B4: 7.3952	Sterimol/L: 18.3021

Surface and Volume Properties
Accessible surface: 637.667	Positive charged surface: 391.982	Negative charged surface: 245.685	Volume: 329.375
Hydrophobic surface: 534.049	Hydrophilic surface: 103.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.