MMsINC Database Search


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MMsINC code: MMs00806915

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1ccc(OC(=O)CC)cc1)C

InChI:

InChI=1/C18H19NO4/c1-4-17(20)23-14-8-6-13(7-9-14)18(21)19-15-11-12(2)5-10-16(15)22-3/h5-11H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3383 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.43446	SlogP: 3.57132	Reactive groups: 0

Topological Properties
Globularity: 0.0237588	Sterimol/B1: 2.12475	Sterimol/B2: 4.28605	Sterimol/B3: 5.39135
Sterimol/B4: 5.4998	Sterimol/L: 18.5006

Surface and Volume Properties
Accessible surface: 591.43	Positive charged surface: 385.724	Negative charged surface: 205.706	Volume: 304.25
Hydrophobic surface: 496.283	Hydrophilic surface: 95.147

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