MMsINC Database Search


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MMsINC code: MMs02997963

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)=91.8838 kcal/mol

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

Topological Properties
Globularity: 0.431492	Sterimol/B1: 2.35635	Sterimol/B2: 3.84564	Sterimol/B3: 4.44466
Sterimol/B4: 6.81032	Sterimol/L: 11.3168

Surface and Volume Properties
Accessible surface: 444.057	Positive charged surface: 276.238	Negative charged surface: 167.819	Volume: 239.125
Hydrophobic surface: 382.542	Hydrophilic surface: 61.515

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.