MMsINC Database Search


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MMsINC code: MMs01586297

Type: Neutral
Formula: C₁₈H₁₈BrNO₅

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(O)cc1O)CC

InChI:

InChI=1/C18H18BrNO5/c1-2-15(11-3-5-12(19)6-4-11)20-17(23)10-25-18(24)14-8-7-13(21)9-16(14)22/h3-9,15,21-22H,2,10H2,1H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7872 kcal/mol

Physical Properties
Molecular Weight: 408.248 g/mol	logS: -4.60255	SlogP: 3.3801	Reactive groups: 0

Topological Properties
Globularity: 0.0454074	Sterimol/B1: 2.18706	Sterimol/B2: 2.3083	Sterimol/B3: 5.08978
Sterimol/B4: 7.14429	Sterimol/L: 20.1245

Surface and Volume Properties
Accessible surface: 641.447	Positive charged surface: 345.134	Negative charged surface: 296.313	Volume: 337.25
Hydrophobic surface: 465.407	Hydrophilic surface: 176.04

Pharmacophoric Properties
Hydrogen bond donors: 3	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.