MMsINC Database Search


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MMsINC code: MMs02275100

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

Oc1c2c(c3[nH]c(cc3c1)-c1ccccc1)cccc2

InChI:

InChI=1/C18H13NO/c20-17-11-13-10-16(12-6-2-1-3-7-12)19-18(13)15-9-5-4-8-14(15)17/h1-11,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5117 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -5.58589	SlogP: 4.6937	Reactive groups: 0

Topological Properties
Globularity: 0.00148514	Sterimol/B1: 2.11565	Sterimol/B2: 2.22287	Sterimol/B3: 4.43384
Sterimol/B4: 5.23622	Sterimol/L: 15.3842

Surface and Volume Properties
Accessible surface: 486.202	Positive charged surface: 240.399	Negative charged surface: 230.421	Volume: 256
Hydrophobic surface: 425.882	Hydrophilic surface: 60.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.