MMsINC Database Search


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MMsINC code: MMs00465600

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

OC(CCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H16O/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10,14-15H,2,6H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.258 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -4.07798	SlogP: 3.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0848063	Sterimol/B1: 2.15767	Sterimol/B2: 4.14691	Sterimol/B3: 4.27235
Sterimol/B4: 5.82342	Sterimol/L: 12.6367

Surface and Volume Properties
Accessible surface: 425.872	Positive charged surface: 251.639	Negative charged surface: 164.163	Volume: 217.75
Hydrophobic surface: 367.323	Hydrophilic surface: 58.549

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.