MMsINC Database Search


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MMsINC code: MMs02286848

Type: Neutral
Formula: C₂₅H₂₆O₄

SMILES:

O(C(=O)c1c2CC3(Cc4cc(ccc4C3)C(OC)=O)Cc2cc2c1CCCC2)C

InChI:

InChI=1/C25H26O4/c1-28-23(26)16-7-8-17-11-25(12-18(17)10-16)13-19-9-15-5-3-4-6-20(15)22(21(19)14-25)24(27)29-2/h7-10H,3-6,11-14H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.529 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -7.77486	SlogP: 4.02222	Reactive groups: 0

Topological Properties
Globularity: 0.0727961	Sterimol/B1: 2.73592	Sterimol/B2: 5.08508	Sterimol/B3: 5.26495
Sterimol/B4: 5.90838	Sterimol/L: 19.7243

Surface and Volume Properties
Accessible surface: 674.611	Positive charged surface: 492.522	Negative charged surface: 182.089	Volume: 381.625
Hydrophobic surface: 603.189	Hydrophilic surface: 71.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.