MMsINC Database Search


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MMsINC code: MMs00004410

Type: Neutral
Formula: C₁₄H₁₀O₂

SMILES:

OC(=O)c1c-2c(Cc3c-2cccc3)ccc1

InChI:

InChI=1/C14H10O2/c15-14(16)12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8521 kcal/mol

Physical Properties
Molecular Weight: 210.232 g/mol	logS: -4.25154	SlogP: 2.95597	Reactive groups: 0

Topological Properties
Globularity: 0.0216116	Sterimol/B1: 2.43991	Sterimol/B2: 2.7257	Sterimol/B3: 4.81718
Sterimol/B4: 5.0106	Sterimol/L: 11.8315

Surface and Volume Properties
Accessible surface: 404.673	Positive charged surface: 222.398	Negative charged surface: 171.266	Volume: 202.5
Hydrophobic surface: 322.551	Hydrophilic surface: 82.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00004411
ACROSORGANICS-ZINC00133563