MMsINC Database Search


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MMsINC code: MMs02248519

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OC1CCCc2c1ccc1c2cccc1

InChI:

InChI=1/C14H14O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,8-9,14-15H,3,6-7H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0785 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.93464	SlogP: 3.30497	Reactive groups: 0

Topological Properties
Globularity: 0.0429893	Sterimol/B1: 2.80966	Sterimol/B2: 3.0575	Sterimol/B3: 3.90717
Sterimol/B4: 4.74151	Sterimol/L: 12.0971

Surface and Volume Properties
Accessible surface: 401.214	Positive charged surface: 244.657	Negative charged surface: 145.486	Volume: 204.25
Hydrophobic surface: 359.323	Hydrophilic surface: 41.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.