MMsINC Database Search


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MMsINC code: MMs01222766

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2)C(=O)CC1c1cc2OCCOc2cc1

InChI:

InChI=1/C18H16O5/c1-20-12-3-4-13-14(19)10-16(23-17(13)9-12)11-2-5-15-18(8-11)22-7-6-21-15/h2-5,8-9,16H,6-7,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7474 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.83881	SlogP: 3.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0384099	Sterimol/B1: 2.36829	Sterimol/B2: 2.57381	Sterimol/B3: 4.06577
Sterimol/B4: 6.6371	Sterimol/L: 17.5942

Surface and Volume Properties
Accessible surface: 544.309	Positive charged surface: 380.667	Negative charged surface: 163.641	Volume: 286.625
Hydrophobic surface: 469.059	Hydrophilic surface: 75.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.