MMsINC Database Search


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MMsINC code: MMs03538404

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

OC1C=Cc2c(cc3c4c(ccc3c2)c(ccc4)CO)C1O

InChI:

InChI=1/C19H16O3/c20-10-13-2-1-3-15-14(13)6-4-11-8-12-5-7-18(21)19(22)17(12)9-16(11)15/h1-9,18-22H,10H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6482 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.10836	SlogP: 3.2683	Reactive groups: 0

Topological Properties
Globularity: 0.0343046	Sterimol/B1: 2.55089	Sterimol/B2: 3.44802	Sterimol/B3: 3.7191
Sterimol/B4: 7.20721	Sterimol/L: 15.6826

Surface and Volume Properties
Accessible surface: 509.529	Positive charged surface: 299.656	Negative charged surface: 187.731	Volume: 281
Hydrophobic surface: 351.437	Hydrophilic surface: 158.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.