MMsINC Database Search


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MMsINC code: MMs02997965

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

OC1C2c3c(C(c4c2cccc4)C1C)cccc3

InChI:

InChI=1/C17H16O/c1-10-15-11-6-2-4-8-13(11)16(17(10)18)14-9-5-3-7-12(14)15/h2-10,15-18H,1H3/t10-,15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3235 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -3.4442	SlogP: 3.2744	Reactive groups: 0

Topological Properties
Globularity: 0.432058	Sterimol/B1: 2.28836	Sterimol/B2: 3.84352	Sterimol/B3: 4.54377
Sterimol/B4: 7.01632	Sterimol/L: 11.0868

Surface and Volume Properties
Accessible surface: 440.443	Positive charged surface: 280.8	Negative charged surface: 159.643	Volume: 239.375
Hydrophobic surface: 387.983	Hydrophilic surface: 52.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.