MMsINC Database Search


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MMsINC code: MMs01037408

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cc(c2cc(ccc12)CC)CC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C20H21NO4/c1-4-13-5-7-18-16(9-13)14(12-25-18)10-20(22)21-17-11-15(23-2)6-8-19(17)24-3/h5-9,11-12H,4,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.557 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.95157	SlogP: 4.19354	Reactive groups: 0

Topological Properties
Globularity: 0.218607	Sterimol/B1: 2.70815	Sterimol/B2: 2.82442	Sterimol/B3: 7.09325
Sterimol/B4: 7.26088	Sterimol/L: 14.8853

Surface and Volume Properties
Accessible surface: 628.158	Positive charged surface: 440.032	Negative charged surface: 184.033	Volume: 330.875
Hydrophobic surface: 541.403	Hydrophilic surface: 86.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.