MMsINC Database Search


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MMsINC code: MMs01418418

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H17NO4/c1-12(20)15-9-6-10-16(11-15)19-17(21)13(2)23-18(22)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2712 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.40252	SlogP: 3.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0334464	Sterimol/B1: 2.2132	Sterimol/B2: 2.65592	Sterimol/B3: 3.8549
Sterimol/B4: 8.29396	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 580.91	Positive charged surface: 317.977	Negative charged surface: 262.933	Volume: 300.375
Hydrophobic surface: 450.406	Hydrophilic surface: 130.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.