MMsINC Database Search


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MMsINC code: MMs00619544

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc2c(cc1)/C(=N/OC(=O)c1cc(ccc1)C)/CC2

InChI:

InChI=1/C18H17NO3/c1-12-4-3-5-14(10-12)18(20)22-19-17-9-6-13-11-15(21-2)7-8-16(13)17/h3-5,7-8,10-11H,6,9H2,1-2H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.599 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.57111	SlogP: 3.51089	Reactive groups: 0

Topological Properties
Globularity: 0.00709997	Sterimol/B1: 2.38451	Sterimol/B2: 2.39667	Sterimol/B3: 2.51259
Sterimol/B4: 6.27361	Sterimol/L: 19.0097

Surface and Volume Properties
Accessible surface: 562.636	Positive charged surface: 358.57	Negative charged surface: 204.066	Volume: 288.75
Hydrophobic surface: 494.259	Hydrophilic surface: 68.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.