MMsINC Database Search


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MMsINC code: MMs02816722

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O(C)c1cc2c3c(n(c2cc1)C)c1c(cc3)C(=O)C=CC1=O

InChI:

InChI=1/C18H13NO3/c1-19-14-6-3-10(22-2)9-13(14)11-4-5-12-15(20)7-8-16(21)17(12)18(11)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7476 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.73033	SlogP: 3.6345	Reactive groups: 1

Topological Properties
Globularity: 0.00838875	Sterimol/B1: 2.13147	Sterimol/B2: 2.40828	Sterimol/B3: 2.51221
Sterimol/B4: 7.46146	Sterimol/L: 16.1308

Surface and Volume Properties
Accessible surface: 490.169	Positive charged surface: 293.446	Negative charged surface: 185.858	Volume: 270.25
Hydrophobic surface: 415.512	Hydrophilic surface: 74.657

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.