MMsINC Database Search


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MMsINC code: MMs03547883

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c(cc4c(c3)cccc4)cc2)C1O

InChI:

InChI=1/C18H16O4/c19-15-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)14(12)16(20)18(22)17(15)21/h1-8,15-22H/t15-,16+,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.901 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.42644	SlogP: 1.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0449918	Sterimol/B1: 3.24942	Sterimol/B2: 3.34801	Sterimol/B3: 4.76583
Sterimol/B4: 5.25035	Sterimol/L: 14.2449

Surface and Volume Properties
Accessible surface: 495.889	Positive charged surface: 284.967	Negative charged surface: 189.636	Volume: 273.125
Hydrophobic surface: 345.128	Hydrophilic surface: 150.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.