MMsINC Database Search


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MMsINC code: MMs01430894

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H17NO5/c1-12(21)14-6-8-16(9-7-14)19-17(22)11-24-18(23)15-4-2-13(10-20)3-5-15/h2-9,20H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8444 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.84633	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.012588	Sterimol/B1: 2.28949	Sterimol/B2: 3.29861	Sterimol/B3: 3.38424
Sterimol/B4: 5.62746	Sterimol/L: 20.1497

Surface and Volume Properties
Accessible surface: 598.05	Positive charged surface: 359.066	Negative charged surface: 238.983	Volume: 303.625
Hydrophobic surface: 412.28	Hydrophilic surface: 185.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.