MMsINC Database Search


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MMsINC code: MMs02267646

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cc(ccc1O)-c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H17NO4/c1-21-15-9-12(4-5-14(15)20)18-13-10-17(23-3)16(22-2)8-11(13)6-7-19-18/h4-10,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.096 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.18899	SlogP: 3.6332	Reactive groups: 0

Topological Properties
Globularity: 0.0641543	Sterimol/B1: 3.17034	Sterimol/B2: 3.68729	Sterimol/B3: 5.70833
Sterimol/B4: 5.94014	Sterimol/L: 15.6092

Surface and Volume Properties
Accessible surface: 545.853	Positive charged surface: 415.589	Negative charged surface: 117.818	Volume: 293.375
Hydrophobic surface: 456.604	Hydrophilic surface: 89.249

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

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.