MMsINC Database Search


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MMsINC code: MMs02273156

Type: Neutral
Formula: C₁₇H₁₁NO₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c1c(cc3)C(=O)C=CC1=O

InChI:

InChI=1/C17H11NO3/c1-21-9-2-5-13-12(8-9)10-3-4-11-14(19)6-7-15(20)16(11)17(10)18-13/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2517 kcal/mol

Physical Properties
Molecular Weight: 277.279 g/mol	logS: -4.83632	SlogP: 3.2649	Reactive groups: 1

Topological Properties
Globularity: 0.0034515	Sterimol/B1: 2.37486	Sterimol/B2: 2.37525	Sterimol/B3: 4.21683
Sterimol/B4: 4.71616	Sterimol/L: 16.1517

Surface and Volume Properties
Accessible surface: 470.601	Positive charged surface: 259.67	Negative charged surface: 199.009	Volume: 254.875
Hydrophobic surface: 372.102	Hydrophilic surface: 98.499

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.