MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00254624

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C(n1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C14H11NO/c1-10(16)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2734 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.81014	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0094636	Sterimol/B1: 2.37341	Sterimol/B2: 2.3767	Sterimol/B3: 2.56586
Sterimol/B4: 7.68035	Sterimol/L: 11.5555

Surface and Volume Properties
Accessible surface: 399.304	Positive charged surface: 196.543	Negative charged surface: 192.128	Volume: 206.875
Hydrophobic surface: 365.208	Hydrophilic surface: 34.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.