MMsINC Database Search


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MMsINC code: MMs00301926

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O=C1N(CCC(OCC#C)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H13NO4/c1-2-11-23-15(20)9-10-19-17(21)13-7-3-5-12-6-4-8-14(16(12)13)18(19)22/h1,3-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5805 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.02135	SlogP: 2.00231	Reactive groups: 1

Topological Properties
Globularity: 0.0534879	Sterimol/B1: 2.29214	Sterimol/B2: 4.83869	Sterimol/B3: 4.8407
Sterimol/B4: 5.36584	Sterimol/L: 17.1662

Surface and Volume Properties
Accessible surface: 548.994	Positive charged surface: 272.432	Negative charged surface: 265.458	Volume: 283.875
Hydrophobic surface: 419.02	Hydrophilic surface: 129.974

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.