MMsINC Database Search


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MMsINC code: MMs02999098

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OC(C)c1cc2c(cc1)cc1c(c2)cccc1

InChI:

InChI=1/C16H14O/c1-11(17)12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-11,17H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0258 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -5.23887	SlogP: 4.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0284319	Sterimol/B1: 2.13613	Sterimol/B2: 3.46078	Sterimol/B3: 4.0176
Sterimol/B4: 5.09227	Sterimol/L: 14.3312

Surface and Volume Properties
Accessible surface: 445.804	Positive charged surface: 233.719	Negative charged surface: 191.571	Volume: 230.875
Hydrophobic surface: 380.73	Hydrophilic surface: 65.074

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.