MMsINC Database Search


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MMsINC code: MMs00465661

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

OC(Cc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C14H16O/c1-2-14(15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9,14-15H,2,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6144 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.62423	SlogP: 3.15317	Reactive groups: 0

Topological Properties
Globularity: 0.0606441	Sterimol/B1: 2.17438	Sterimol/B2: 3.4567	Sterimol/B3: 4.21456
Sterimol/B4: 5.00656	Sterimol/L: 14.3933

Surface and Volume Properties
Accessible surface: 434.46	Positive charged surface: 262.514	Negative charged surface: 161.038	Volume: 216.875
Hydrophobic surface: 379.185	Hydrophilic surface: 55.275

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.