MMsINC Database Search


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MMsINC code: MMs02432991

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC1C2c3c(C(c4c1cccc4)C2C(OC)=O)cccc3

InChI:

InChI=1/C18H16O3/c1-21-18(20)16-14-10-6-2-3-7-11(10)15(16)17(19)13-9-5-4-8-12(13)14/h2-9,14-17,19H,1H3/t14-,15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9262 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -3.20531	SlogP: 2.8474	Reactive groups: 0

Topological Properties
Globularity: 0.362799	Sterimol/B1: 2.31904	Sterimol/B2: 4.16334	Sterimol/B3: 4.37625
Sterimol/B4: 8.13154	Sterimol/L: 12.9006

Surface and Volume Properties
Accessible surface: 495.619	Positive charged surface: 327.461	Negative charged surface: 168.158	Volume: 269.25
Hydrophobic surface: 428.871	Hydrophilic surface: 66.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.