MMsINC Database Search


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MMsINC code: MMs02550662

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N=C=O)CC(OC)=O

InChI:

InChI=1/C18H17NO4/c1-22-18(21)11-17(19-13-20)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3993 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.3676	SlogP: 3.5675	Reactive groups: 1

Topological Properties
Globularity: 0.0385364	Sterimol/B1: 2.63494	Sterimol/B2: 3.08598	Sterimol/B3: 4.2986
Sterimol/B4: 6.83075	Sterimol/L: 19.3701

Surface and Volume Properties
Accessible surface: 588.75	Positive charged surface: 368.084	Negative charged surface: 220.666	Volume: 302.25
Hydrophobic surface: 468.672	Hydrophilic surface: 120.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.