MMsINC Database Search


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MMsINC code: MMs03399079

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1CCCC

InChI:

InChI=1/C14H14O2/c1-2-3-6-10-9-13(15)11-7-4-5-8-12(11)14(10)16/h4-5,7-9H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6172 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.21197	SlogP: 3.1822	Reactive groups: 1

Topological Properties
Globularity: 0.0578187	Sterimol/B1: 2.24752	Sterimol/B2: 3.55041	Sterimol/B3: 4.30068
Sterimol/B4: 5.31395	Sterimol/L: 14.5728

Surface and Volume Properties
Accessible surface: 439.729	Positive charged surface: 259.04	Negative charged surface: 180.688	Volume: 219.625
Hydrophobic surface: 345.956	Hydrophilic surface: 93.773

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: no related molecules available.