MMsINC Database Search


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MMsINC code: MMs02856775

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC1c2c3C(=CC1O)c1c(-c3ccc2C)cccc1

InChI:

InChI=1/C17H14O2/c1-9-6-7-12-10-4-2-3-5-11(10)13-8-14(18)17(19)15(9)16(12)13/h2-8,14,17-19H,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9245 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.61387	SlogP: 2.72781	Reactive groups: 0

Topological Properties
Globularity: 0.0395893	Sterimol/B1: 3.0361	Sterimol/B2: 3.36195	Sterimol/B3: 3.46013
Sterimol/B4: 7.14919	Sterimol/L: 12.4684

Surface and Volume Properties
Accessible surface: 452.069	Positive charged surface: 262.911	Negative charged surface: 179.138	Volume: 245.375
Hydrophobic surface: 357.117	Hydrophilic surface: 94.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.