MMsINC Database Search


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MMsINC code: MMs00317615

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

OC(=O)Cc1cc2CCCCc2cc1

InChI:

InChI=1/C12H14O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h5-7H,1-4,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0324 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.29199	SlogP: 2.19241	Reactive groups: 0

Topological Properties
Globularity: 0.0820096	Sterimol/B1: 2.62264	Sterimol/B2: 2.80051	Sterimol/B3: 3.59819
Sterimol/B4: 5.50037	Sterimol/L: 12.7619

Surface and Volume Properties
Accessible surface: 400.944	Positive charged surface: 276.914	Negative charged surface: 124.03	Volume: 193.75
Hydrophobic surface: 305.496	Hydrophilic surface: 95.448

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

MMs00317616
ASINEX-ZINC04204792