MMsINC Database Search


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

MMsINC code: MMs02322278

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=C1c2c(CCC1C)c1c(cc2)cccc1

InChI:

InChI=1/C15H14O/c1-10-6-8-13-12-5-3-2-4-11(12)7-9-14(13)15(10)16/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.761 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.35045	SlogP: 3.60477	Reactive groups: 0

Topological Properties
Globularity: 0.0307223	Sterimol/B1: 2.87549	Sterimol/B2: 3.00244	Sterimol/B3: 4.07053
Sterimol/B4: 4.59923	Sterimol/L: 13.1017

Surface and Volume Properties
Accessible surface: 412.811	Positive charged surface: 243.889	Negative charged surface: 159.047	Volume: 217.125
Hydrophobic surface: 361.804	Hydrophilic surface: 51.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.