MMsINC Database Search


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MMsINC code: MMs01842404

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

o1c2c(nc1-c1c3c(ccc1)cccc3)cc(OC)cc2

InChI:

InChI=1/C18H13NO2/c1-20-13-9-10-17-16(11-13)19-18(21-17)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5667 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -6.62881	SlogP: 4.6566	Reactive groups: 0

Topological Properties
Globularity: 0.00282559	Sterimol/B1: 2.37309	Sterimol/B2: 2.377	Sterimol/B3: 4.87851
Sterimol/B4: 5.14584	Sterimol/L: 16.5738

Surface and Volume Properties
Accessible surface: 505.356	Positive charged surface: 299.221	Negative charged surface: 195.514	Volume: 266.375
Hydrophobic surface: 464.346	Hydrophilic surface: 41.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.