MMsINC Database Search


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MMsINC code: MMs01526488

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O=C(CC(=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H12O2/c1-10(15)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h2-7,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9476 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.7883	SlogP: 3.0016	Reactive groups: 1

Topological Properties
Globularity: 0.00888922	Sterimol/B1: 2.37501	Sterimol/B2: 2.37554	Sterimol/B3: 4.04997
Sterimol/B4: 4.20036	Sterimol/L: 14.651

Surface and Volume Properties
Accessible surface: 432.923	Positive charged surface: 233.002	Negative charged surface: 187.406	Volume: 213.5
Hydrophobic surface: 366.538	Hydrophilic surface: 66.385

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

MMs01526491 ENAMINE-ZINC03848141	MMs01526489 ENAMINE-ZINC03848141	MMs01526490 ENAMINE-ZINC03848141
MMs01526492 ENAMINE-ZINC03848141