MMsINC Database Search


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MMsINC code: MMs03547390

Type: Neutral
Formula: C₂₀H₁₃NO

SMILES:

Oc1c2[nH]c3c(c2c2c(c1)cccc2)c1c(cc3)cccc1

InChI:

InChI=1/C20H13NO/c22-17-11-13-6-2-4-8-15(13)19-18-14-7-3-1-5-12(14)9-10-16(18)21-20(17)19/h1-11,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8065 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -6.91527	SlogP: 5.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0110047	Sterimol/B1: 2.51994	Sterimol/B2: 2.52986	Sterimol/B3: 3.42891
Sterimol/B4: 7.03536	Sterimol/L: 13.1659

Surface and Volume Properties
Accessible surface: 483.734	Positive charged surface: 243.835	Negative charged surface: 208.932	Volume: 273
Hydrophobic surface: 415.734	Hydrophilic surface: 68

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.