MMsINC Database Search


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MMsINC code: MMs02299342

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O1c2cc(ccc2C2=C(CCCC2)C1=O)C

InChI:

InChI=1/C14H14O2/c1-9-6-7-11-10-4-2-3-5-12(10)14(15)16-13(11)8-9/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2696 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.52067	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.0334338	Sterimol/B1: 2.94126	Sterimol/B2: 2.95718	Sterimol/B3: 3.71264
Sterimol/B4: 5.09565	Sterimol/L: 13.0576

Surface and Volume Properties
Accessible surface: 417.817	Positive charged surface: 266.629	Negative charged surface: 151.189	Volume: 213.125
Hydrophobic surface: 358.795	Hydrophilic surface: 59.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.