MMsINC Database Search


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MMsINC code: MMs02584107

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O1c2c(cccc2)C(=O)c2cc3c(nc12)CCCC3=O

InChI:

InChI=1/C16H11NO3/c18-13-6-3-5-12-10(13)8-11-15(19)9-4-1-2-7-14(9)20-16(11)17-12/h1-2,4,7-8H,3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8276 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.78515	SlogP: 2.93727	Reactive groups: 0

Topological Properties
Globularity: 0.0180121	Sterimol/B1: 2.79871	Sterimol/B2: 3.11547	Sterimol/B3: 4.03767
Sterimol/B4: 4.51125	Sterimol/L: 14.5917

Surface and Volume Properties
Accessible surface: 461.176	Positive charged surface: 267.439	Negative charged surface: 193.737	Volume: 239.125
Hydrophobic surface: 357.533	Hydrophilic surface: 103.643

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.