MMsINC Database Search


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MMsINC code: MMs00610909

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1c(cccc1OC)C(=O)NC(C)c1cc(OC)ccc1

InChI:

InChI=1/C18H21NO4/c1-12(13-7-5-8-14(11-13)21-2)19-18(20)15-9-6-10-16(22-3)17(15)23-4/h5-12H,1-4H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3525 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.77726	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0738329	Sterimol/B1: 2.05329	Sterimol/B2: 3.83196	Sterimol/B3: 6.11228
Sterimol/B4: 6.17293	Sterimol/L: 18.4096

Surface and Volume Properties
Accessible surface: 592.001	Positive charged surface: 431.505	Negative charged surface: 160.496	Volume: 312.5
Hydrophobic surface: 528.703	Hydrophilic surface: 63.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.