MMsINC Database Search


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MMsINC code: MMs00558362

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C1N(CCNCCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/t14-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4976 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -2.75685	SlogP: 1.4109	Reactive groups: 1

Topological Properties
Globularity: 0.153382	Sterimol/B1: 2.2671	Sterimol/B2: 4.77675	Sterimol/B3: 6.15013
Sterimol/B4: 7.71194	Sterimol/L: 14.2787

Surface and Volume Properties
Accessible surface: 591.148	Positive charged surface: 343.537	Negative charged surface: 247.61	Volume: 317.375
Hydrophobic surface: 405.224	Hydrophilic surface: 185.924

Pharmacophoric Properties
Hydrogen bond donors: 4	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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