MMsINC Database Search


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

MMsINC code: MMs02220454

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC1=C(C(CC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O2/c18-15-11-14(12-7-3-1-4-8-12)16(17(15)19)13-9-5-2-6-10-13/h1-10,14,19H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5111 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -3.61397	SlogP: 3.7123	Reactive groups: 1

Topological Properties
Globularity: 0.321117	Sterimol/B1: 2.34057	Sterimol/B2: 3.32214	Sterimol/B3: 4.36407
Sterimol/B4: 8.3769	Sterimol/L: 10.975

Surface and Volume Properties
Accessible surface: 468.591	Positive charged surface: 266.036	Negative charged surface: 202.555	Volume: 250.125
Hydrophobic surface: 384.345	Hydrophilic surface: 84.246

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

MMs02220455
NCID-ZINC01557228