MMsINC Database Search


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MMsINC code: MMs02319580

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1ccc2c(cccc2)c1CCC(=O)C

InChI:

InChI=1/C14H14O2/c1-10(15)6-8-13-12-5-3-2-4-11(12)7-9-14(13)16/h2-5,7,9,16H,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2585 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.15647	SlogP: 3.06697	Reactive groups: 1

Topological Properties
Globularity: 0.0748876	Sterimol/B1: 2.12746	Sterimol/B2: 3.93529	Sterimol/B3: 4.27374
Sterimol/B4: 5.77406	Sterimol/L: 12.8379

Surface and Volume Properties
Accessible surface: 433.705	Positive charged surface: 243.427	Negative charged surface: 179.729	Volume: 218.625
Hydrophobic surface: 359.38	Hydrophilic surface: 74.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.