MMsINC Database Search


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MMsINC code: MMs02087608

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CC(NCC=C)C(O)=O)C

InChI:

InChI=1/C15H18N2O5/c1-3-8-16-12(14(19)20)9-13(18)17-11-7-5-4-6-10(11)15(21)22-2/h3-7,12,16H,1,8-9H2,2H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5435 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.10963	SlogP: 1.0306	Reactive groups: 0

Topological Properties
Globularity: 0.162507	Sterimol/B1: 2.21362	Sterimol/B2: 3.21118	Sterimol/B3: 5.96616
Sterimol/B4: 7.69141	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 571.405	Positive charged surface: 375.605	Negative charged surface: 195.8	Volume: 288.375
Hydrophobic surface: 366.477	Hydrophilic surface: 204.928

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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Ions/Tautomers related molecules: no related molecules available.